COMMENT All the names of non-ionic aqueous phase species begin with a, cations end COMMENT with p and anions end with m, respectively. COMMENT CLASS: HENRY, TYPE: TEMP3 COMMENT Phase transfer COMMENT Kh = A exp(B (1/T - 1/298)) COMMENT B = dH/R [K] COMMENT Further uptake parameters according to Schwartz's approach (alpha, Dg) COMMENT are read elsewhere in the program COMMENT CLASS: AQUA, TYPE: PHOTMCM photolysis reactions according to COMMENT j = I * cos (chi)**M * exp(-N/cos (chi)) ; chi = zenith angle COMMENT CLASS: AQUA; TYPE: TEMP3 COMMENT TEmperature dependent reation COMMENT k(T)=A*exp(B*(1/T-1/298)) COMMENT A=k(298 K) COMMENT B=-Ea/R COMMENT CLASS: DISS, TYPE: DTEMP COMMENT Temperature dependent dissociation COMMENT Ke = A exp(B*(1/T - 1/298)); COMMENT B=-Ea/R COMMENT C = k(back reaction) COMMENT CLASS: DISS, TYPE: DCONST COMMENT Dissociation COMMENT Ke = A COMMENT B= k(back reaction) CLASS: HENRY #Uo00001 CC(=O)C=O = aCC(=O)C=O TEMP3: A: 1.088E+02 B: 7500.0 CLASS: DISS #Eo00001 aCC(=O)C=O + [aH2O] = aCC(=O)C(O)O DCONST: A: 1.424E+02 B: 5.690E-03 CLASS: DISS #Eo00002 aCC(=O)C=O = aCC(O)(O)C(O)O DCONST: A: 3.318E+01 B: 5.690E-03 CLASS: AQUA #Ro00001 aCC(=O)C=O + [aHO] = 0.126 aO=CC(=O)CO[O] + 0.874 aCC(=O)C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 8.600E+08 B: -1350.0 CLASS: AQUA #Ro00002 aCC(=O)C=O + aNO3 = 0.126 aO=CC(=O)CO[O] + 0.874 aCC(=O)C(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 5.787E+06 B: 0.0 CLASS: AQUA #Ro00003 aO=CC(=O)CO[O] + aO=CC(=O)CO[O] = 0.400 aO=CC(=O)C[O] + 1.100 aO=CC(=O)C=O + 0.500 aOCC(=O)C=O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00004 aCC(=O)C(=O)O[O] = aCC(=O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00005 aO=CC(=O)C[O] + aO2 = aO=CC(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00006 aO=CC(=O)C[O] = aO=CC(=O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00007 aO=CC(=O)O[O] = aO=C(O)C=O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00008 aCC(O)(O)C(O)O + [aHO] = 0.073 aOC(O)C(O)(O)CO[O] + 0.148 aCC(O)(O)C(O)(O)O[O] + 0.409 aCC(O)([O])C(O)O + 0.370 aCC(O)(O)C(O)[O] + [aH2O] - 0.221 aO2 TEMP3: A: 9.813E+08 B: 0.0 CLASS: AQUA #Ro00009 aCC(O)(O)C(O)O + aNO3 = 0.073 aOC(O)C(O)(O)CO[O] + 0.148 aCC(O)(O)C(O)(O)O[O] + 0.409 aCC(O)([O])C(O)O + 0.370 aCC(O)(O)C(O)[O] + NO3m + Hp - 0.221 aO2 TEMP3: A: 8.930E+06 B: 0.0 CLASS: AQUA #Ro00010 aOC(O)C(O)(O)CO[O] + aOC(O)C(O)(O)CO[O] = 0.400 aOC(O)C(O)(O)C[O] + 1.100 aOC(O)C(O)(O)C=O + 0.500 aOCC(O)(O)C(O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00011 aCC(O)(O)C(O)(O)O[O] = aCC(O)(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00012 aCC(O)([O])C(O)O = 0.500 aCO[O] + 0.500 aOC(O)C(=O)O + 0.500 aCC(=O)O + 0.500 aO[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00013 aCC(O)(O)C(O)[O] + aO2 = aCC(O)(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00014 aCC(O)(O)C(O)[O] = aCC(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00015 aOC(O)C(O)(O)C[O] + aO2 = aOC(O)C(O)(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00016 aOC(O)C(O)(O)C[O] = aOC(O)C(O)(O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00017 aCC(O)(O)O[O] = aCC(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00018 aOC(O)C(O)(O)O[O] = aOC(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00019 aCC(=O)C(O)O + [aHO] = 0.141 aOC(O)C(=O)CO[O] + 0.288 aCC(=O)C(O)(O)O[O] + 0.570 aCC(=O)C(O)[O] + [aH2O] - 0.430 aO2 TEMP3: A: 7.900E+08 B: -1589.0 CLASS: AQUA #Ro00020 aCC(=O)C(O)O + aNO3 = 0.141 aOC(O)C(=O)CO[O] + 0.288 aCC(=O)C(O)(O)O[O] + 0.570 aCC(=O)C(O)[O] + NO3m + Hp - 0.430 aO2 TEMP3: A: 8.771E+06 B: 0.0 CLASS: AQUA #Ro00021 aOC(O)C(=O)CO[O] + aOC(O)C(=O)CO[O] = 0.400 aOC(O)C(=O)C[O] + 1.100 aOC(O)C(=O)C=O + 0.500 aOCC(=O)C(O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00022 aCC(=O)C(O)(O)O[O] = aCC(=O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00023 aCC(=O)C(O)[O] + aO2 = aCC(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00024 aCC(=O)C(O)[O] = aCC(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00025 aOC(O)C(=O)C[O] + aO2 = aOC(O)C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00026 aOC(O)C(=O)C[O] = aOC(O)C(=O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00027 aCC(=O)O[O] = aCC(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00028 aOC(O)C(=O)O[O] = aOC(O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00002 OCC(=O)C=O = aOCC(=O)C=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00003 aOCC(=O)C=O = aOCC(=O)C(O)O DCONST: A: 9.713E+01 B: 5.690E-03 CLASS: DISS #Eo00004 aOCC(=O)C=O = aOCC(O)(O)C(O)O DCONST: A: 1.364E+02 B: 5.690E-03 CLASS: AQUA #Ro00029 aOCC(=O)C=O + [aHO] = 0.340 aO=CC(=O)C(O)O[O] + 0.566 aOCC(=O)C(=O)O[O] + 0.094 aO=CC(=O)C[O] + [aH2O] - 0.906 aO2 TEMP3: A: 7.955E+08 B: 0.0 CLASS: AQUA #Ro00030 aOCC(=O)C=O + aNO3 = 0.340 aO=CC(=O)C(O)O[O] + 0.566 aOCC(=O)C(=O)O[O] + 0.094 aO=CC(=O)C[O] + NO3m + Hp - 0.906 aO2 TEMP3: A: 5.605E+06 B: 0.0 CLASS: AQUA #Ro00031 aO=CC(=O)C(O)O[O] = aO=CC(=O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00032 aOCC(=O)C(=O)O[O] = aOCC(=O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00003 O=CC(=O)C=O = aO=CC(=O)C=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00005 aO=CC(=O)C=O = aOC(O)C(=O)C(O)O DCONST: A: 2.548E+01 B: 5.690E-03 CLASS: DISS #Eo00006 aO=CC(=O)C=O = aOC(O)C(O)(O)C(O)O DCONST: A: 2.702E+02 B: 5.690E-03 CLASS: AQUA #Ro00033 aO=CC(=O)C=O = 0.500 aO=CO[O] + 0.500 aO=CC(=O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA #Ro00034 aO=CC(=O)C=O + [aHO] = aO=CC(=O)C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 7.366E+08 B: 0.0 CLASS: AQUA #Ro00035 aO=CC(=O)C=O + aNO3 = aO=CC(=O)C(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 2.070E+06 B: 0.0 CLASS: AQUA #Ro00036 aO=CC(=O)C(=O)O[O] = aO=C(O)C(=O)C=O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00004 CC(=O)C(=O)O = aCC(=O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00007 aCC(=O)C(=O)O = aCC(O)(O)C(=O)O DCONST: A: 1.629E+00 B: 5.690E-03 CLASS: DISS #Eo00008 aCC(=O)C(=O)O = aCC(=O)C(=O)[O-] + Hp DCONST: A: 1.872E-02 B: 5.000E+10 CLASS: AQUA #Ro00037 aCC(=O)C(=O)O + [aHO] = aO=C(O)C(=O)CO[O] + [aH2O] - aO2 TEMP3: A: 1.200E+08 B: -2800.0 CLASS: AQUA #Ro00038 aCC(=O)C(=O)O + aNO3 = aO=C(O)C(=O)CO[O] + NO3m + Hp - aO2 TEMP3: A: 2.400E+06 B: -1804.0 CLASS: AQUA #Ro00039 aO=C(O)C(=O)CO[O] + aO=C(O)C(=O)CO[O] = 0.400 aO=C(O)C(=O)C[O] + 1.100 aO=C(O)C(=O)C=O + 0.500 aOCC(=O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00040 aO=C(O)C(=O)C[O] + aO2 = aO=C(O)C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00041 aO=C(O)C(=O)C[O] = aO=C(O)C(=O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00042 aO=C(O)C(=O)O[O] = aO=C(O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00005 O=C(O)C=O = aO=C(O)C=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00009 aO=C(O)C=O = aOC(O)C(=O)O DCONST: A: 5.196E+02 B: 5.690E-03 CLASS: DISS #Eo00010 aO=C(O)C=O = aO=C([O-])C=O + Hp DCONST: A: 4.380E-04 B: 5.000E+10 CLASS: AQUA #Ro00043 aO=C(O)C=O + [aHO] = aO=C(O)C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 1.302E+08 B: 0.0 CLASS: AQUA #Ro00044 aO=C(O)C=O + aNO3 = aO=C(O)C(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 2.250E+06 B: 0.0 CLASS: HENRY #Uo00006 CC(=O)O = aCC(=O)O TEMP3: A: 4.100E+03 B: 6300.0 CLASS: AQUA #Ro00045 aOC(O)C(O)(O)C(O)O = 0.500 aO=CO + 0.500 aHO2 + 0.500 aOC(O)C(O)(O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA #Ro00046 aOC(O)C(O)(O)C(O)O + [aHO] = 0.194 aOC(O)C(O)(O)C(O)(O)O[O] + 0.539 aOC(O)C(O)(O)C(O)[O] + 0.268 aOC(O)C(O)([O])C(O)O + [aH2O] - 0.194 aO2 TEMP3: A: 1.347E+09 B: 0.0 CLASS: AQUA #Ro00047 aOC(O)C(O)(O)C(O)O + aNO3 = 0.194 aOC(O)C(O)(O)C(O)(O)O[O] + 0.539 aOC(O)C(O)(O)C(O)[O] + 0.268 aOC(O)C(O)([O])C(O)O + NO3m + Hp - 0.194 aO2 TEMP3: A: 8.837E+06 B: 0.0 CLASS: AQUA #Ro00048 aOC(O)C(O)(O)C(O)(O)O[O] = aOC(O)C(O)(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00049 aOC(O)C(O)(O)C(O)[O] + aO2 = aOC(O)C(O)(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00050 aOC(O)C(O)(O)C(O)[O] = aOC(O)C(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00051 aOC(O)C(O)([O])C(O)O = aO[C]O + aOC(O)C(=O)O TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00052 aOCC(O)(O)C(O)O + [aHO] = 0.224 aOC(O)C(O)(O)C(O)O[O] + 0.110 aOCC(O)(O)C(O)(O)O[O] + 0.067 aOC(O)C(O)(O)C[O] + 0.305 aOCC(O)([O])C(O)O + 0.293 aOCC(O)(O)C(O)[O] + [aH2O] - 0.334 aO2 TEMP3: A: 1.238E+09 B: 0.0 CLASS: AQUA #Ro00053 aOCC(O)(O)C(O)O + aNO3 = 0.224 aOC(O)C(O)(O)C(O)O[O] + 0.110 aOCC(O)(O)C(O)(O)O[O] + 0.067 aOC(O)C(O)(O)C[O] + 0.305 aOCC(O)([O])C(O)O + 0.293 aOCC(O)(O)C(O)[O] + NO3m + Hp - 0.334 aO2 TEMP3: A: 9.678E+06 B: 0.0 CLASS: AQUA #Ro00054 aOC(O)C(O)(O)C(O)O[O] = aOC(O)C(O)(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00055 aOCC(O)(O)C(O)(O)O[O] = aOCC(O)(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00056 aOCC(O)([O])C(O)O = 0.500 a[C]O + 0.500 aOC(O)C(=O)O + 0.500 aOCC(=O)O + 0.500 aO[C]O TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00057 aOCC(O)(O)C(O)[O] + aO2 = aOCC(O)(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00058 aOCC(O)(O)C(O)[O] = aOCC(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00059 aOCC(O)(O)O[O] = aOCC(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00060 aOC(O)C(=O)C(O)O = 0.500 aO=CO + 0.500 aHO2 + 0.500 aOC(O)C(=O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA #Ro00061 aOC(O)C(=O)C(O)O + [aHO] = 0.312 aOC(O)C(=O)C(O)(O)O[O] + 0.688 aOC(O)C(=O)C(O)[O] + [aH2O] - 0.312 aO2 TEMP3: A: 9.499E+08 B: 0.0 CLASS: AQUA #Ro00062 aOC(O)C(=O)C(O)O + aNO3 = 0.312 aOC(O)C(=O)C(O)(O)O[O] + 0.688 aOC(O)C(=O)C(O)[O] + NO3m + Hp - 0.312 aO2 TEMP3: A: 8.785E+06 B: 0.0 CLASS: AQUA #Ro00063 aOC(O)C(=O)C(O)(O)O[O] = aOC(O)C(=O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00064 aOC(O)C(=O)C(O)[O] + aO2 = aOC(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00065 aOC(O)C(=O)C(O)[O] = aOC(O)C(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00066 aOCC(=O)C(O)O + [aHO] = 0.361 aOC(O)C(=O)C(O)O[O] + 0.178 aOCC(=O)C(O)(O)O[O] + 0.086 aOC(O)C(=O)C[O] + 0.375 aOCC(=O)C(O)[O] + [aH2O] - 0.539 aO2 TEMP3: A: 8.724E+08 B: 0.0 CLASS: AQUA #Ro00067 aOCC(=O)C(O)O + aNO3 = 0.361 aOC(O)C(=O)C(O)O[O] + 0.178 aOCC(=O)C(O)(O)O[O] + 0.086 aOC(O)C(=O)C[O] + 0.375 aOCC(=O)C(O)[O] + NO3m + Hp - 0.539 aO2 TEMP3: A: 9.552E+06 B: 0.0 CLASS: AQUA #Ro00068 aOC(O)C(=O)C(O)O[O] = aOC(O)C(=O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00069 aOCC(=O)C(O)(O)O[O] = aOCC(=O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00070 aOCC(=O)C(O)[O] + aO2 = aOCC(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00071 aOCC(=O)C(O)[O] = aOCC(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00072 aOCC(=O)O[O] = aOCC(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: DISS #Eo00011 aOC(O)C(O)(O)C=O = aOC(O)C(=O)C(O)O DCONST: A: 2.548E+01 B: 5.690E-03 CLASS: DISS #Eo00012 aOC(O)C(O)(O)C=O = aOC(O)C(O)(O)C(O)O DCONST: A: 2.702E+02 B: 5.690E-03 CLASS: AQUA #Ro00073 aOC(O)C(O)(O)C=O = 0.250 aO=CO + 0.250 aHO2 + 0.250 aO=CC(O)(O)O[O] + 0.250 aOC(O)C(O)(O)O[O] + 0.250 aO=CO[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA #Ro00074 aOC(O)C(O)(O)C=O + [aHO] = 0.096 aO=CC(O)(O)C(O)(O)O[O] + 0.325 aOC(O)C(O)(O)C(=O)O[O] + 0.312 aO=CC(O)(O)C(O)[O] + 0.266 aOC(O)C(O)([O])C=O + [aH2O] - 0.422 aO2 TEMP3: A: 1.162E+09 B: 0.0 CLASS: AQUA #Ro00075 aOC(O)C(O)(O)C=O + aNO3 = 0.096 aO=CC(O)(O)C(O)(O)O[O] + 0.325 aOC(O)C(O)(O)C(=O)O[O] + 0.312 aO=CC(O)(O)C(O)[O] + 0.266 aOC(O)C(O)([O])C=O + NO3m + Hp - 0.422 aO2 TEMP3: A: 7.268E+06 B: 0.0 CLASS: AQUA #Ro00076 aO=CC(O)(O)O[O] = aO=C(O)C=O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00077 aO=CC(O)(O)C(O)(O)O[O] = aO=C(O)C(O)(O)C=O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00078 aOC(O)C(O)(O)C(=O)O[O] = aOC(O)C(O)(O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00079 aO=CC(O)(O)C(O)[O] + aO2 = aO=C(O)C(O)(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00080 aO=CC(O)(O)C(O)[O] = aO=CC(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00081 aOC(O)C(O)([O])C=O = 0.500 aO[C]O + 0.500 aO=C(O)C=O + 0.500 aOC(O)C(=O)O + 0.500 aO[C]O - 0.500 [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00013 aOC(O)C(=O)C=O = aOC(O)C(=O)C(O)O DCONST: A: 2.548E+01 B: 5.690E-03 CLASS: DISS #Eo00014 aOC(O)C(=O)C=O = aOC(O)C(O)(O)C(O)O DCONST: A: 2.702E+02 B: 5.690E-03 CLASS: AQUA #Ro00082 aOC(O)C(=O)C=O = 0.250 aO=CO + 0.250 aHO2 + 0.250 aO=CC(=O)O[O] + 0.250 aOC(O)C(=O)O[O] + 0.250 aO=CO[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA #Ro00083 aOC(O)C(=O)C=O + [aHO] = 0.144 aO=CC(=O)C(O)(O)O[O] + 0.486 aOC(O)C(=O)C(=O)O[O] + 0.370 aO=CC(=O)C(O)[O] + [aH2O] - 0.630 aO2 TEMP3: A: 8.834E+08 B: 0.0 CLASS: AQUA #Ro00084 aOC(O)C(=O)C=O + aNO3 = 0.144 aO=CC(=O)C(O)(O)O[O] + 0.486 aOC(O)C(=O)C(=O)O[O] + 0.370 aO=CC(=O)C(O)[O] + NO3m + Hp - 0.630 aO2 TEMP3: A: 7.234E+06 B: 0.0 CLASS: AQUA #Ro00085 aO=CC(=O)C(O)(O)O[O] = aO=C(O)C(=O)C=O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00086 aOC(O)C(=O)C(=O)O[O] = aOC(O)C(=O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00087 aO=CC(=O)C(O)[O] + aO2 = aO=C(O)C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00088 aO=CC(=O)C(O)[O] = aO=CC(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00089 aCC(=O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)CO[O] + [aH2O] - aO2 TEMP3: A: 7.000E+08 B: -2300.0 CLASS: AQUA #Ro00090 aCC(=O)C(=O)[O-] + aNO3 = aCC(=O)C(=O)[O] + NO3m TEMP3: A: 1.900E+07 B: -2887.0 CLASS: AQUA #Ro00091 aO=C([O-])C(=O)CO[O] + aO=C([O-])C(=O)CO[O] = 0.400 aO=C([O-])C(=O)C[O] + 1.100 aO=C([O-])C(=O)C=O + 0.500 aOCC(=O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00092 aCC(=O)C(=O)[O] = aCC(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00093 aO=C([O-])C(=O)C[O] + aO2 = aO=C([O-])C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00094 aO=C([O-])C(=O)C[O] = aO=C([O-])C(=O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00095 aO=C([O-])C(=O)O[O] = aO=C(O)C(=O)[O-] + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: DISS #Eo00015 aO=C([O-])C=O = aOC(O)C(=O)[O-] DCONST: A: 1.207E+00 B: 5.690E-03 CLASS: AQUA #Ro00096 aO=C([O-])C=O + [aHO] = aO=C([O-])C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 4.464E+08 B: 0.0 CLASS: AQUA #Ro00097 aO=C([O-])C=O + aNO3 = aO=CC(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00098 aO=CC(=O)[O] = aO[C]O + aCO2 - [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00016 aCC(O)(O)C(=O)O = aCC(O)(O)C(=O)[O-] + Hp DCONST: A: 8.024E-05 B: 5.000E+10 CLASS: AQUA #Ro00099 aCC(O)(O)C(=O)O + [aHO] = 0.150 aO=C(O)C(O)(O)CO[O] + 0.850 aCC(O)([O])C(=O)O + [aH2O] - 0.150 aO2 TEMP3: A: 3.153E+08 B: 0.0 CLASS: AQUA #Ro00100 aCC(O)(O)C(=O)O + aNO3 = 0.150 aO=C(O)C(O)(O)CO[O] + 0.850 aCC(O)([O])C(=O)O + NO3m + Hp - 0.150 aO2 TEMP3: A: 7.487E+06 B: 0.0 CLASS: AQUA #Ro00101 aO=C(O)C(O)(O)CO[O] + aO=C(O)C(O)(O)CO[O] = 0.400 aO=C(O)C(O)(O)C[O] + 1.100 aO=C(O)C(O)(O)C=O + 0.500 aOCC(O)(O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00102 aCC(O)([O])C(=O)O = 0.500 aCO[O] + 0.500 aO=C(O)C(=O)O + 0.500 aCC(=O)O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00103 aO=C(O)C(O)(O)C[O] + aO2 = aO=C(O)C(O)(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00104 aO=C(O)C(O)(O)C[O] = aO=C(O)C(O)(O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00105 aO=C(O)C(O)(O)O[O] = aO=C(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: DISS #Eo00017 aOC(O)C(=O)O = aOC(O)C(=O)[O-] + Hp DCONST: A: 1.043E-04 B: 5.000E+10 CLASS: AQUA #Ro00106 aOC(O)C(=O)O + [aHO] = 0.150 aO=C(O)C(O)(O)O[O] + 0.850 aO=C(O)C(O)[O] + [aH2O] - 0.150 aO2 TEMP3: A: 3.600E+08 B: -1000.0 CLASS: AQUA #Ro00107 aOC(O)C(=O)O + aNO3 = 0.150 aO=C(O)C(O)(O)O[O] + 0.850 aO=C(O)C(O)[O] + NO3m + Hp - 0.150 aO2 TEMP3: A: 7.383E+06 B: 0.0 CLASS: AQUA #Ro00108 aO=C(O)C(O)[O] + aO2 = aO=C(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00109 aO=C(O)C(O)[O] = aO=[C]O + aO=CO TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00007 OCC(=O)C(=O)O = aOCC(=O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00018 aOCC(=O)C(=O)O = aOCC(O)(O)C(=O)O DCONST: A: 9.929E+00 B: 5.690E-03 CLASS: DISS #Eo00019 aOCC(=O)C(=O)O = aOCC(=O)C(=O)[O-] + Hp DCONST: A: 4.720E-02 B: 5.000E+10 CLASS: AQUA #Ro00110 aOCC(=O)C(=O)O + [aHO] = 0.737 aO=C(O)C(=O)C(O)O[O] + 0.263 aO=C(O)C(=O)C[O] + [aH2O] - 0.737 aO2 TEMP3: A: 2.854E+08 B: 0.0 CLASS: AQUA #Ro00111 aOCC(=O)C(=O)O + aNO3 = 0.737 aO=C(O)C(=O)C(O)O[O] + 0.263 aO=C(O)C(=O)C[O] + NO3m + Hp - 0.737 aO2 TEMP3: A: 1.929E+05 B: 0.0 CLASS: AQUA #Ro00112 aO=C(O)C(=O)C(O)O[O] = aO=C(O)C(=O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: HENRY #Uo00008 O=C(O)C(=O)C=O = aO=C(O)C(=O)C=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00020 aO=C(O)C(=O)C=O = aOC(O)C(O)(O)C(=O)O DCONST: A: 1.513E+02 B: 5.690E-03 CLASS: DISS #Eo00021 aO=C(O)C(=O)C=O = aO=C([O-])C(=O)C=O + Hp DCONST: A: 4.628E-01 B: 5.000E+10 CLASS: AQUA #Ro00113 aO=C(O)C(=O)C=O + [aHO] = aO=C(O)C(=O)C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 2.864E+08 B: 0.0 CLASS: AQUA #Ro00114 aO=C(O)C(=O)C=O + aNO3 = aO=C(O)C(=O)C(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 2.248E+06 B: 0.0 CLASS: AQUA #Ro00115 aO=C(O)C(=O)C(=O)O[O] = aO=C(O)C(=O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00009 >>> new HLC value (AT) Soonsin et al. 2010 O=C(O)C(=O)O = aO=C(O)C(=O)O TEMP3: A: 6.200E+08 B: 0.0 CLASS: DISS #Eo00022 aO=C(O)C(=O)O = aO=C(O)C(=O)[O-] + Hp DCONST: A: 2.528E-01 B: 5.000E+10 CLASS: AQUA #Ro00116 aO=C(O)C(=O)O + [aHO] = aO=C(O)C(=O)[O] + [aH2O] TEMP3: A: 1.400E+06 B: 0.0 CLASS: AQUA #Ro00117 aO=C(O)C(=O)O + aNO3 = aO=C(O)C(=O)[O] + NO3m + Hp TEMP3: A: 2.400E+04 B: 0.0 CLASS: AQUA #Ro00118 aO=C(O)C(=O)[O] = aO=[C]O + aCO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00023 aCC(=O)O = aCC(=O)[O-] + Hp DCONST: A: 1.585E-05 B: 5.000E+10 CLASS: AQUA #Ro00119 aCC(=O)O + [aHO] = aO=C(O)CO[O] + [aH2O] - aO2 TEMP3: A: 1.700E+07 B: -1330.0 CLASS: AQUA #Ro00120 aCC(=O)O + aNO3 = aO=C(O)CO[O] + NO3m + Hp - aO2 TEMP3: A: 1.300E+04 B: -3800.0 CLASS: AQUA #Ro00121 aO=C(O)CO[O] + aO=C(O)CO[O] = 2.0 aC=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00122 aO=C(O)CO[O] + aO=C(O)CO[O] = 0.400 aO=C(O)C[O] + 1.100 aO=C(O)C=O + 0.500 aOCC(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00123 aO=C(O)C[O] + aO2 = aO=C(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00124 aO=C(O)C[O] = aO=[C]O + aC=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00125 aCC(O)(O)C(=O)[O-] + [aHO] = 0.150 aO=C([O-])C(O)(O)CO[O] + 0.850 aCC(O)([O])C(=O)[O-] + [aH2O] - 0.150 aO2 TEMP3: A: 5.540E+08 B: 0.0 CLASS: AQUA #Ro00126 aCC(O)(O)C(=O)[O-] + aNO3 = aCC(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00127 aO=C([O-])C(O)(O)CO[O] + aO=C([O-])C(O)(O)CO[O] = 0.400 aO=C([O-])C(O)(O)C[O] + 1.100 aO=C([O-])C(O)(O)C=O + 0.500 aOCC(O)(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00128 aCC(O)([O])C(=O)[O-] = 0.500 aCO[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aCC(=O)O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00129 aCC(O)(O)C(=O)[O] = aCC(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00130 aO=C([O-])C(O)(O)C[O] + aO2 = aO=C([O-])C(O)(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00131 aO=C([O-])C(O)(O)C[O] = aO=C([O-])C(O)(O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00132 aO=C([O-])C(O)(O)O[O] = aO=C(O)C(=O)[O-] + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00133 aOC(O)C(=O)[O-] + [aHO] = 0.256 aO=C([O-])C(O)(O)O[O] + 0.744 aO=C([O-])C(O)[O] + [aH2O] - 0.256 aO2 TEMP3: A: 2.600E+09 B: -4330.0 CLASS: AQUA #Ro00134 aOC(O)C(=O)[O-] + aNO3 = aOC(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00135 aO=C([O-])C(O)[O] + aO2 = aO=C(O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00136 aO=C([O-])C(O)[O] = aO=[C][O-] + aO=CO TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00137 aOC(O)C(=O)[O] = aO[C]O + aCO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00138 aOCC(=O)C(=O)[O-] + [aHO] = 0.831 aO=C([O-])C(=O)C(O)O[O] + 0.169 aO=C([O-])C(=O)C[O] + [aH2O] - 0.831 aO2 TEMP3: A: 4.445E+08 B: 0.0 CLASS: AQUA #Ro00139 aOCC(=O)C(=O)[O-] + aNO3 = aOCC(=O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00140 aO=C([O-])C(=O)C(O)O[O] = aO=C([O-])C(=O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00141 aOCC(=O)C(=O)[O] = aOCC(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00024 aO=C([O-])C(=O)C=O = aOC(O)C(=O)C(=O)[O-] DCONST: A: 1.424E+02 B: 5.690E-03 CLASS: DISS #Eo00025 aO=C([O-])C(=O)C=O = aOC(O)C(O)(O)C(=O)[O-] DCONST: A: 3.318E+01 B: 5.690E-03 CLASS: AQUA #Ro00142 aO=C([O-])C(=O)C=O + [aHO] = aO=C([O-])C(=O)C(=O)O[O] + [aH2O] - aO2 TEMP3: A: 5.033E+08 B: 0.0 CLASS: AQUA #Ro00143 aO=C([O-])C(=O)C=O + aNO3 = aO=CC(=O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00144 aO=C([O-])C(=O)C(=O)O[O] = aO=C(O)C(=O)C(=O)[O-] + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00145 aO=CC(=O)C(=O)[O] = aO=CC(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00026 aO=C(O)C(=O)[O-] = aO=C([O-])C(=O)[O-] + Hp DCONST: A: 2.188E-05 B: 5.000E+10 CLASS: AQUA #Ro00146 aO=C(O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)[O] + [aH2O] TEMP3: A: 1.900E+08 B: -2800.0 CLASS: AQUA #Ro00147 aO=C(O)C(=O)[O-] + aNO3 = aO=C(O)C(=O)[O] + NO3m TEMP3: A: 6.100E+07 B: 0.0 CLASS: AQUA #Ro00148 aO=C([O-])C(=O)[O] = aO=[C][O-] + aCO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00149 aCC(=O)[O-] + [aHO] = aO=C([O-])CO[O] + [aH2O] - aO2 TEMP3: A: 7.300E+07 B: -1770.0 CLASS: AQUA #Ro00150 aCC(=O)[O-] + aNO3 = aCC(=O)[O] + NO3m TEMP3: A: 2.900E+06 B: -3800.0 CLASS: AQUA #Ro00151 aO=C([O-])CO[O] + aO=C([O-])CO[O] = 2.000 aC=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00152 aO=C([O-])CO[O] + aO=C([O-])CO[O] = 0.400 aO=C([O-])C[O] + 1.100 aO=C([O-])C=O + 0.500 aOCC(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00153 aCC(=O)[O] = aCO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00154 aO=C([O-])C[O] + aO2 = aO=C([O-])C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00155 aO=C([O-])C[O] = aO=[C][O-] + aC=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00027 aOC(O)C(O)(O)C(=O)O = aOC(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 2.024E-04 B: 5.000E+10 CLASS: AQUA #Ro00156 aOC(O)C(O)(O)C(=O)O + [aHO] = 0.126 aO=C(O)C(O)(O)C(O)(O)O[O] + 0.526 aO=C(O)C(O)(O)C(O)[O] + 0.348 aOC(O)C(O)([O])C(=O)O + [aH2O] - 0.126 aO2 TEMP3: A: 6.904E+08 B: 0.0 CLASS: AQUA #Ro00157 aOC(O)C(O)(O)C(=O)O + aNO3 = 0.126 aO=C(O)C(O)(O)C(O)(O)O[O] + 0.526 aO=C(O)C(O)(O)C(O)[O] + 0.348 aOC(O)C(O)([O])C(=O)O + NO3m + Hp - 0.126 aO2 TEMP3: A: 7.402E+06 B: 0.0 CLASS: AQUA #Ro00158 aO=C(O)C(O)(O)C(O)(O)O[O] = aO=C(O)C(O)(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00159 aO=C(O)C(O)(O)C(O)[O] + aO2 = aO=C(O)C(O)(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00160 aO=C(O)C(O)(O)C(O)[O] = aO=C(O)C(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00161 aOC(O)C(O)([O])C(=O)O = 0.500 aO[C]O + 0.500 aO=C(O)C(=O)O + 0.500 aOC(O)C(=O)O + 0.500 aO=[C]O TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00028 aOCC(O)(O)C(=O)O = aOCC(O)(O)C(=O)[O-] + Hp DCONST: A: 1.274E-04 B: 5.000E+10 CLASS: AQUA #Ro00162 aOCC(O)(O)C(=O)O + [aHO] = 0.356 aO=C(O)C(O)(O)C(O)O[O] + 0.160 aO=C(O)C(O)(O)C[O] + 0.484 aOCC(O)([O])C(=O)O + [aH2O] - 0.356 aO2 TEMP3: A: 5.203E+08 B: 0.0 CLASS: AQUA #Ro00163 aOCC(O)(O)C(=O)O + aNO3 = 0.356 aO=C(O)C(O)(O)C(O)O[O] + 0.160 aO=C(O)C(O)(O)C[O] + 0.484 aOCC(O)([O])C(=O)O + NO3m + Hp - 0.356 aO2 TEMP3: A: 8.110E+06 B: 0.0 CLASS: AQUA #Ro00164 aO=C(O)C(O)(O)C(O)O[O] = aO=C(O)C(O)(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00165 aOCC(O)([O])C(=O)O = 0.500 a[C]O + 0.500 aO=C(O)C(=O)O + 0.500 aOCC(=O)O + 0.500 aO=[C]O TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00010 OCC(=O)O = aOCC(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00029 aOCC(=O)O = aOCC(=O)[O-] + Hp DCONST: A: 4.523E-05 B: 5.000E+10 CLASS: AQUA #Ro00166 aOCC(=O)O + [aHO] = 0.620 aO=C(O)C(O)O[O] + 0.380 aO=C(O)C[O] + [aH2O] - 0.620 aO2 TEMP3: A: 6.000E+08 B: 0.0 CLASS: AQUA #Ro00167 aOCC(=O)O + aNO3 = 0.620 aO=C(O)C(O)O[O] + 0.380 aO=C(O)C[O] + NO3m + Hp - 0.620 aO2 TEMP3: A: 9.100E+05 B: -3969.0 CLASS: AQUA #Ro00168 aO=C(O)C(O)O[O] = aO=C(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: DISS #Eo00030 aOC(O)C(=O)C(=O)O = aOC(O)C(O)(O)C(=O)O DCONST: A: 1.513E+02 B: 5.690E-03 CLASS: DISS #Eo00031 aOC(O)C(=O)C(=O)O = aOC(O)C(=O)C(=O)[O-] + Hp DCONST: A: 1.190E-01 B: 5.000E+10 CLASS: AQUA #Ro00169 aOC(O)C(=O)C(=O)O + [aHO] = 0.232 aO=C(O)C(=O)C(O)(O)O[O] + 0.768 aO=C(O)C(=O)C(O)[O] + [aH2O] - 0.232 aO2 TEMP3: A: 4.255E+08 B: 0.0 CLASS: AQUA #Ro00170 aOC(O)C(=O)C(=O)O + aNO3 = 0.232 aO=C(O)C(=O)C(O)(O)O[O] + 0.768 aO=C(O)C(=O)C(O)[O] + NO3m + Hp - 0.232 aO2 TEMP3: A: 7.342E+06 B: 0.0 CLASS: AQUA #Ro00171 aO=C(O)C(=O)C(O)(O)O[O] = aO=C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00172 aO=C(O)C(=O)C(O)[O] + aO2 = aO=C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00173 aO=C(O)C(=O)C(O)[O] = aO=C(O)C(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00032 aO=C(O)C(O)(O)C=O = aOC(O)C(O)(O)C(=O)O DCONST: A: 1.513E+02 B: 5.690E-03 CLASS: DISS #Eo00033 aO=C(O)C(O)(O)C=O = aO=C([O-])C(O)(O)C=O + Hp DCONST: A: 3.990E-04 B: 5.000E+10 CLASS: AQUA #Ro00174 aO=C(O)C(O)(O)C=O + [aHO] = 0.550 aO=C(O)C(O)(O)C(=O)O[O] + 0.450 aO=C(O)C(O)([O])C=O + [aH2O] - 0.550 aO2 TEMP3: A: 4.581E+08 B: 0.0 CLASS: AQUA #Ro00175 aO=C(O)C(O)(O)C=O + aNO3 = 0.550 aO=C(O)C(O)(O)C(=O)O[O] + 0.450 aO=C(O)C(O)([O])C=O + NO3m + Hp - 0.550 aO2 TEMP3: A: 6.154E+06 B: 0.0 CLASS: AQUA #Ro00176 aO=C(O)C(O)(O)C(=O)O[O] = aO=C(O)C(O)(O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00177 aO=C(O)C(O)([O])C=O = 0.500 aO=[C]O + 0.500 aO=C(O)C=O + 0.500 aO=C(O)C(=O)O + 0.500 aO[C]O - 0.500 [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00011 O=C(O)C(=O)C(=O)O = aO=C(O)C(=O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00034 aO=C(O)C(=O)C(=O)O = aO=C(O)C(O)(O)C(=O)O DCONST: A: 7.010E+02 B: 5.690E-03 CLASS: DISS #Eo00035 aO=C(O)C(=O)C(=O)O = aO=C(O)C(=O)C(=O)[O-] + Hp DCONST: A: 2.057E+00 B: 5.000E+10 CLASS: AQUA #Ro00178 aO=C(O)C(=O)C(=O)O + [aHO] = aO=C(O)C(=O)C(=O)[O] + [aH2O] TEMP3: A: 1.800E+08 B: -1588.0 CLASS: AQUA #Ro00179 aO=C(O)C(=O)C(=O)O + aNO3 = aO=C(O)C(=O)C(=O)[O] + NO3m + Hp TEMP3: A: 1.700E+06 B: -1564.0 CLASS: AQUA #Ro00180 aO=C(O)C(=O)C(=O)[O] = aO=C(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00181 aOC(O)C(O)(O)C(=O)[O-] + [aHO] = 0.163 aO=C([O-])C(O)(O)C(O)(O)O[O] + 0.387 aO=C([O-])C(O)(O)C(O)[O] + 0.450 aOC(O)C(O)([O])C(=O)[O-] + [aH2O] - 0.163 aO2 TEMP3: A: 9.382E+08 B: 0.0 CLASS: AQUA #Ro00182 aOC(O)C(O)(O)C(=O)[O-] + aNO3 = aOC(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00183 aO=C([O-])C(O)(O)C(O)(O)O[O] = aO=C(O)C(O)(O)C(=O)[O-] + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00184 aO=C([O-])C(O)(O)C(O)[O] + aO2 = aO=C(O)C(O)(O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00185 aO=C([O-])C(O)(O)C(O)[O] = aO=C([O-])C(O)(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00186 aOC(O)C(O)([O])C(=O)[O-] = 0.500 aO[C]O + 0.500 aO=C(O)C(=O)[O-] + 0.500 aOC(O)C(=O)O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00187 aOC(O)C(O)(O)C(=O)[O] = aOC(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00188 aOCC(O)(O)C(=O)[O-] + [aHO] = 0.382 aO=C([O-])C(O)(O)C(O)O[O] + 0.098 aO=C([O-])C(O)(O)C[O] + 0.520 aOCC(O)([O])C(=O)[O-] + [aH2O] - 0.382 aO2 TEMP3: A: 8.510E+08 B: 0.0 CLASS: AQUA #Ro00189 aOCC(O)(O)C(=O)[O-] + aNO3 = aOCC(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00190 aO=C([O-])C(O)(O)C(O)O[O] = aO=C([O-])C(O)(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00191 aOCC(O)([O])C(=O)[O-] = 0.500 a[C]O + 0.500 aO=C(O)C(=O)[O-] + 0.500 aOCC(=O)O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00192 aOCC(O)(O)C(=O)[O] = aOCC(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00193 aOCC(=O)[O-] + [aHO] = 0.761 aO=C([O-])C(O)O[O] + 0.239 aO=C([O-])C[O] + [aH2O] - 0.761 aO2 TEMP3: A: 1.200E+09 B: 0.0 CLASS: AQUA #Ro00194 aOCC(=O)[O-] + aNO3 = aOCC(=O)[O] + NO3m TEMP3: A: 1.000E+07 B: -3007.0 CLASS: AQUA #Ro00195 aO=C([O-])C(O)O[O] = aO=C([O-])C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00196 aOCC(=O)[O] = a[C]O + aCO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00197 aOC(O)C(=O)C(=O)[O-] + [aHO] = 0.347 aO=C([O-])C(=O)C(O)(O)O[O] + 0.653 aO=C([O-])C(=O)C(O)[O] + [aH2O] - 0.347 aO2 TEMP3: A: 5.003E+08 B: 0.0 CLASS: AQUA #Ro00198 aOC(O)C(=O)C(=O)[O-] + aNO3 = aOC(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00199 aO=C([O-])C(=O)C(O)(O)O[O] = aO=C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00200 aO=C([O-])C(=O)C(O)[O] + aO2 = aO=C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00201 aO=C([O-])C(=O)C(O)[O] = aO=C([O-])C(=O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00202 aOC(O)C(=O)C(=O)[O] = aOC(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00036 aO=C([O-])C(O)(O)C=O = aOC(O)C(=O)C(=O)[O-] DCONST: A: 1.424E+02 B: 5.690E-03 CLASS: DISS #Eo00037 aO=C([O-])C(O)(O)C=O = aOC(O)C(O)(O)C(=O)[O-] DCONST: A: 3.318E+01 B: 5.690E-03 CLASS: AQUA #Ro00203 aO=C([O-])C(O)(O)C=O + [aHO] = 0.550 aO=C([O-])C(O)(O)C(=O)O[O] + 0.450 aO=C([O-])C(O)([O])C=O + [aH2O] - 0.550 aO2 TEMP3: A: 8.050E+08 B: 0.0 CLASS: AQUA #Ro00204 aO=C([O-])C(O)(O)C=O + aNO3 = aO=CC(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00205 aO=C([O-])C(O)(O)C(=O)O[O] = aO=C(O)C(O)(O)C(=O)[O-] + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00206 aO=C([O-])C(O)([O])C=O = 0.500 aO=[C][O-] + 0.500 aO=C(O)C=O + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO[C]O - 0.500 [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00207 aO=CC(O)(O)C(=O)[O] = aO=CC(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00208 aO=C([O-])C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)[O] + 0.500 aO=C([O-])C(=O)[O] + NO3m TEMP3: A: 2.200E+08 B: -2766.0 CLASS: DISS #Eo00038 aO=C(O)C(=O)C(=O)[O-] = aO=C(O)C(O)(O)C(=O)[O-] DCONST: A: 1.629E+00 B: 5.690E-03 CLASS: DISS #Eo00039 aO=C(O)C(=O)C(=O)[O-] = aO=C([O-])C(=O)C(=O)[O-] + Hp DCONST: A: 1.872E-02 B: 5.000E+10 CLASS: AQUA #Ro00209 aO=C(O)C(=O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)C(=O)[O] + [aH2O] TEMP3: A: 5.700E+07 B: 0.0 CLASS: AQUA #Ro00210 aO=C(O)C(=O)C(=O)[O-] + aNO3 = aO=C(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 2.300E+07 B: 0.0 CLASS: AQUA #Ro00211 aO=C([O-])C(=O)C(=O)[O] = aO=C([O-])C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00040 aO=C(O)C(O)(O)C(=O)O = aO=C(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 1.868E-03 B: 5.000E+10 CLASS: AQUA #Ro00212 aO=C(O)C(O)(O)C(=O)O + [aHO] = aO=C(O)C(O)([O])C(=O)O + [aH2O] TEMP3: A: 1.603E+08 B: 0.0 CLASS: AQUA #Ro00213 aO=C(O)C(O)(O)C(=O)O + aNO3 = aO=C(O)C(O)([O])C(=O)O + NO3m + Hp TEMP3: A: 6.193E+06 B: 0.0 CLASS: AQUA #Ro00214 aO=C(O)C(O)([O])C(=O)O = aO=[C]O + aO=C(O)C(=O)O TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00215 aO=C([O-])C(=O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)C(=O)[O] + 0.500 aO=C([O-])C(=O)C(=O)[O] + NO3m TEMP3: A: 4.900E+07 B: -3127.0 CLASS: DISS #Eo00041 aO=C(O)C(O)(O)C(=O)[O-] = aO=C([O-])C(O)(O)C(=O)[O-] + Hp DCONST: A: 8.024E-05 B: 5.000E+10 CLASS: AQUA #Ro00216 aO=C(O)C(O)(O)C(=O)[O-] + [aHO] = aO=C(O)C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 2.816E+08 B: 0.0 CLASS: AQUA #Ro00217 aO=C(O)C(O)(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00218 aO=C(O)C(O)([O])C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(=O)O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00219 aO=C(O)C(O)(O)C(=O)[O] = aO=C(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00220 aO=C([O-])C(O)(O)C(=O)[O-] + [aHO] = aO=C([O-])C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 4.948E+08 B: 0.0 CLASS: AQUA #Ro00221 aO=C([O-])C(O)(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)(O)C(=O)[O] + 0.500 aO=C([O-])C(O)(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00222 aO=C([O-])C(O)([O])C(=O)[O-] = aO=[C][O-] + aO=C(O)C(=O)[O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00223 aO=C([O-])C(O)(O)C(=O)[O] = aO=C([O-])C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00012 >>> new HLC value (AT) Soonsin et al. 2010 TEST AT 24-03-2015 O=C(O)CCC(=O)O = aO=C(O)CCC(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00042 aO=C(O)CCC(=O)O = aO=C(O)CCC(=O)[O-] + Hp DCONST: A: 1.433E-04 B: 5.000E+10 CLASS: AQUA #Ro00224 aO=C(O)CCC(=O)O + [aHO] = aO=C(O)CC(O[O])C(=O)O + [aH2O] - aO2 TEMP3: A: 1.100E+08 B: -1278.0 CLASS: AQUA #Ro00225 aO=C(O)CCC(=O)O + aNO3 = aO=C(O)CC(O[O])C(=O)O + NO3m + Hp - aO2 TEMP3: A: 5.000E+03 B: 0.0 CLASS: AQUA #Ro00226 aO=C(O)CC(O[O])C(=O)O + aO=C(O)CC(O[O])C(=O)O = 2.0 aO=C(O)CC=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00227 aO=C(O)CC(O[O])C(=O)O + aO=C(O)CC(O[O])C(=O)O = 0.400 aO=C(O)CC([O])C(=O)O + 1.100 aO=C(O)CC(=O)C(=O)O + 0.500 aO=C(O)CC(O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00228 aO=C(O)CC([O])C(=O)O + aO2 = aO=C(O)CC(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00229 aO=C(O)CC([O])C(=O)O = 0.500 aO=C(O)CO[O] + 0.500 aO=C(O)C=O + 0.500 aO=C(O)CC=O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00043 aO=C(O)CCC(=O)[O-] = aO=C([O-])CCC(=O)[O-] + Hp DCONST: A: 1.738E-05 B: 5.000E+10 CLASS: AQUA #Ro00230 aO=C(O)CCC(=O)[O-] + [aHO] = 0.339 aO=C(O)C(O[O])CC(=O)[O-] + 0.661 aO=C(O)CC(O[O])C(=O)[O-] + [aH2O] - aO2 TEMP3: A: 2.600E+08 B: -1808.0 CLASS: AQUA #Ro00231 aO=C(O)CCC(=O)[O-] + aNO3 = aO=C(O)CCC(=O)[O] + NO3m TEMP3: A: 1.100E+07 B: 0.0 CLASS: AQUA #Ro00232 aO=C(O)C(O[O])CC(=O)[O-] + aO=C(O)C(O[O])CC(=O)[O-] = 2.0 aO=C([O-])CC=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00233 aO=C(O)C(O[O])CC(=O)[O-] + aO=C(O)C(O[O])CC(=O)[O-] = 0.400 aO=C(O)C([O])CC(=O)[O-] + 1.100 aO=C(O)C(=O)CC(=O)[O-] + 0.500 aO=C(O)C(O)CC(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00234 aO=C(O)CC(O[O])C(=O)[O-] + aO=C(O)CC(O[O])C(=O)[O-] = 2.000 aO=C(O)CC=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00235 aO=C(O)CC(O[O])C(=O)[O-] + aO=C(O)CC(O[O])C(=O)[O-] = 0.400 aO=C(O)CC([O])C(=O)[O-] + 1.100 aO=C(O)CC(=O)C(=O)[O-] + 0.500 aO=C(O)CC(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00236 aO=C(O)CCC(=O)[O] = aO=C(O)CCO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00237 aO=C(O)C([O])CC(=O)[O-] + aO2 = aO=C(O)C(=O)CC(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00238 aO=C(O)C([O])CC(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C([O-])CC=O + 0.500 aO=C(O)C=O + 0.500 aO=C([O-])CO[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00239 aO=C(O)CC([O])C(=O)[O-] + aO2 = aO=C(O)CC(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00240 aO=C(O)CC([O])C(=O)[O-] = 0.500 aO=C(O)CO[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C(O)CC=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00241 aO=C(O)CCO[O] + aO=C(O)CCO[O] = 0.400 aO=C(O)CC[O] + 1.100 aO=C(O)CC=O + 0.500 aOCCC(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00242 aO=C(O)CC[O] + aO2 = aO=C(O)CC=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00243 aO=C(O)CC[O] = aO=C(O)CO[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00013 O=C(O)CC=O = aO=C(O)CC=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00044 aO=C(O)CC=O = aOC(O)CC(=O)O DCONST: A: 1.366E+01 B: 5.690E-03 CLASS: DISS #Eo00045 aO=C(O)CC=O = aO=C([O-])CC=O + Hp DCONST: A: 6.549E-05 B: 5.000E+10 CLASS: AQUA #Ro00244 aO=C(O)CC=O + [aHO] = aO=C(O)CC(=O)O[O] + [aH2O] - aO2 TEMP3: A: 1.575E+09 B: 0.0 CLASS: AQUA #Ro00245 aO=C(O)CC=O + aNO3 = aO=C(O)CC(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 5.992E+06 B: 0.0 CLASS: AQUA #Ro00246 aO=C(O)CC(=O)O[O] = aO=C(O)CC(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: HENRY #Uo00014 >>> new HLC value (AT) EPI suite TEST AT 24-03-2015 O=C(O)CC(O)C(=O)O = aO=C(O)CC(O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00046 aO=C(O)CC(O)C(=O)O = aO=C(O)C(O)CC(=O)[O-] + Hp DCONST: A: 4.257E-05 B: 5.000E+10 CLASS: DISS #Eo00047 aO=C(O)CC(O)C(=O)O = aO=C(O)CC(O)C(=O)[O-] + Hp DCONST: A: 6.743E-05 B: 5.000E+10 CLASS: AQUA #Ro00247 aO=C(O)CC(O)C(=O)O + [aHO] = 0.117 aO=C(O)C(O)C(O[O])C(=O)O + 0.440 aO=C(O)CC(O)(O[O])C(=O)O + 0.443 aO=C(O)CC([O])C(=O)O + [aH2O] - 0.557 aO2 TEMP3: A: 3.600E+08 B: -1575.0 CLASS: AQUA #Ro00248 aO=C(O)CC(O)C(=O)O + aNO3 = 0.117 aO=C(O)C(O)C(O[O])C(=O)O + 0.440 aO=C(O)CC(O)(O[O])C(=O)O + 0.443 aO=C(O)CC([O])C(=O)O + NO3m + Hp - 0.557 aO2 TEMP3: A: 7.198E+03 B: 0.0 CLASS: AQUA #Ro00249 aO=C(O)C(O)C(O[O])C(=O)O + aO=C(O)C(O)C(O[O])C(=O)O = 2.0 aO=C(O)C(O)C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00250 aO=C(O)C(O)C(O[O])C(=O)O + aO=C(O)C(O)C(O[O])C(=O)O = 0.400 aO=C(O)C(O)C([O])C(=O)O + 1.100 aO=C(O)C(O)C(=O)C(=O)O + 0.500 aO=C(O)C(O)C(O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00251 aO=C(O)CC(O)(O[O])C(=O)O = aO=C(O)CC(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00252 aO=C(O)C(O)C([O])C(=O)O + aO2 = aO=C(O)C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00253 aO=C(O)C(O)C([O])C(=O)O = 0.500 aO=C(O)C(O)O[O] + 0.500 aO=C(O)C=O + 0.500 aO=C(O)C(O)C=O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00015 >>> new HLC value (AT) EPI suite TEST AT 24-03-2015 O=C(O)CC(=O)C(=O)O = aO=C(O)CC(=O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00048 aO=C(O)CC(=O)C(=O)O = aO=C(O)CC(O)(O)C(=O)O DCONST: A: 1.842E+01 B: 5.690E-03 CLASS: DISS #Eo00049 aO=C(O)CC(=O)C(=O)O = aO=C(O)C(=O)CC(=O)[O-] + Hp DCONST: A: 8.873E-05 B: 5.000E+10 CLASS: DISS #Eo00050 aO=C(O)CC(=O)C(=O)O = aO=C(O)CC(=O)C(=O)[O-] + Hp DCONST: A: 6.476E-02 B: 5.000E+10 CLASS: AQUA #Ro00254 aO=C(O)CC(=O)C(=O)O + [aHO] = 0.833 aO=C(O)C(=O)C(O[O])C(=O)O + 0.083 aO=C(O)C(=O)CC(=O)[O] + 0.083 aO=C(O)CC(=O)C(=O)[O] + [aH2O] - 0.833 aO2 TEMP3: A: 8.408E+06 B: 0.0 CLASS: AQUA #Ro00255 aO=C(O)CC(=O)C(=O)O + aNO3 = 0.833 aO=C(O)C(=O)C(O[O])C(=O)O + 0.083 aO=C(O)C(=O)CC(=O)[O] + 0.083 aO=C(O)CC(=O)C(=O)[O] + NO3m + Hp - 0.833 aO2 TEMP3: A: 1.661E+05 B: 0.0 CLASS: AQUA #Ro00256 aO=C(O)C(=O)C(O[O])C(=O)O + aO=C(O)C(=O)C(O[O])C(=O)O = 2.0 aO=C(O)C(=O)C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00257 aO=C(O)C(=O)C(O[O])C(=O)O + aO=C(O)C(=O)C(O[O])C(=O)O = 0.400 aO=C(O)C(=O)C([O])C(=O)O + 1.100 aO=C(O)C(=O)C(=O)C(=O)O + 0.500 aO=C(O)C(O)C(=O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00258 aO=C(O)C(=O)CC(=O)[O] = aO=C(O)C(=O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00259 aO=C(O)CC(=O)C(=O)[O] = aO=C(O)CC(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00260 aO=C(O)C(=O)C([O])C(=O)O + aO2 = aO=C(O)C(=O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00261 aO=C(O)C(=O)C([O])C(=O)O = 0.500 aO=C(O)C(=O)O[O] + 0.500 aO=C(O)C=O + 0.500 aO=C(O)C(=O)C=O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00051 aO=C([O-])CC=O = aOC(O)CC(=O)[O-] DCONST: A: 1.207E+00 B: 5.690E-03 CLASS: AQUA #Ro00262 aO=C([O-])CC=O + [aHO] = aO=C([O-])CC(=O)O[O] + [aH2O] - aO2 TEMP3: A: 2.768E+09 B: 0.0 CLASS: AQUA #Ro00263 aO=C([O-])CC=O + aNO3 = aO=CCC(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00264 aO=C([O-])CC(=O)O[O] = aO=C(O)CC(=O)[O-] + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00265 aO=CCC(=O)[O] = aO=CCO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00266 aO=CCO[O] + aO=CCO[O] = 0.400 aO=CC[O] + 1.100 aO=CC=O + 0.500 aOCC=O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00267 aO=CC[O] + aO2 = aO=CC=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00268 aO=CC[O] = aO[C]O + aC=O - [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00269 aO=C([O-])CCC(=O)[O-] + [aHO] = aO=C([O-])CC(O[O])C(=O)[O-] + [aH2O] - aO2 TEMP3: A: 5.000E+08 B: -1413.0 CLASS: AQUA #Ro00270 aO=C([O-])CCC(=O)[O-] + aNO3 = 0.500 aO=C([O-])CCC(=O)[O] + 0.500 aO=C([O-])CCC(=O)[O] + NO3m TEMP3: A: 1.800E+07 B: -3127.0 CLASS: AQUA #Ro00271 aO=C([O-])CC(O[O])C(=O)[O-] + aO=C([O-])CC(O[O])C(=O)[O-] = 2.000 aO=C([O-])CC=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00272 aO=C([O-])CC(O[O])C(=O)[O-] + aO=C([O-])CC(O[O])C(=O)[O-] = 0.400 aO=C([O-])CC([O])C(=O)[O-] + 1.100 aO=C([O-])CC(=O)C(=O)[O-] + 0.500 aO=C([O-])CC(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00273 aO=C([O-])CCC(=O)[O] = aO=C([O-])CCO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00274 aO=C([O-])CC([O])C(=O)[O-] + aO2 = aO=C([O-])CC(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00275 aO=C([O-])CC([O])C(=O)[O-] = 0.500 aO=C([O-])CO[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C([O-])CC=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00276 aO=C([O-])CCO[O] + aO=C([O-])CCO[O] = 0.400 aO=C([O-])CC[O] + 1.100 aO=C([O-])CC=O + 0.500 aOCCC(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00277 aO=C([O-])CC[O] + aO2 = aO=C([O-])CC=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00278 aO=C([O-])CC[O] = aO=C([O-])CO[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00052 aO=C(O)CC(O)C(=O)[O-] = aO=C([O-])CC(O)C(=O)[O-] + Hp DCONST: A: 2.548E-05 B: 5.000E+10 CLASS: AQUA #Ro00279 aO=C(O)CC(O)C(=O)[O-] + [aHO] = 0.082 aO=C(O)C(O[O])C(O)C(=O)[O-] + 0.605 aO=C(O)CC(O)(O[O])C(=O)[O-] + 0.313 aO=C(O)CC([O])C(=O)[O-] + [aH2O] - 0.687 aO2 TEMP3: A: 3.316E+08 B: 0.0 CLASS: AQUA #Ro00280 aO=C(O)CC(O)C(=O)[O-] + aNO3 = aO=C(O)CC(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00281 aO=C(O)C(O[O])C(O)C(=O)[O-] + aO=C(O)C(O[O])C(O)C(=O)[O-] = 2.0 aO=C([O-])C(O)C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00282 aO=C(O)C(O[O])C(O)C(=O)[O-] + aO=C(O)C(O[O])C(O)C(=O)[O-] = 0.400 aO=C(O)C([O])C(O)C(=O)[O-] + 1.100 aO=C(O)C(=O)C(O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00283 aO=C(O)CC(O)(O[O])C(=O)[O-] = aO=C(O)CC(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00284 aO=C(O)CC(O)C(=O)[O] = aO=C(O)CC(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00285 aO=C(O)C([O])C(O)C(=O)[O-] + aO2 = aO=C(O)C(=O)C(O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00286 aO=C(O)C([O])C(O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C([O-])C(O)C=O + 0.500 aO=C(O)C=O + 0.500 aO=C([O-])C(O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00287 aO=C(O)CC(O)O[O] = aO=C(O)CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: DISS #Eo00053 aO=C(O)CC(=O)C(=O)[O-] = aO=C([O-])CC(=O)C(=O)[O-] + Hp DCONST: A: 5.310E-05 B: 5.000E+10 CLASS: AQUA #Ro00288 aO=C(O)CC(=O)C(=O)[O-] + [aHO] = 0.946 aO=C(O)C(O[O])C(=O)C(=O)[O-] + 0.054 aO=C([O-])C(=O)CC(=O)[O] + [aH2O] - 0.946 aO2 TEMP3: A: 1.301E+07 B: 0.0 CLASS: AQUA #Ro00289 aO=C(O)CC(=O)C(=O)[O-] + aNO3 = aO=C(O)CC(=O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00290 aO=C(O)C(O[O])C(=O)C(=O)[O-] + aO=C(O)C(O[O])C(=O)C(=O)[O-] = 2.0 aO=C([O-])C(=O)C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00291 aO=C(O)C(O[O])C(=O)C(=O)[O-] + aO=C(O)C(O[O])C(=O)C(=O)[O-] = 0.400 aO=C(O)C([O])C(=O)C(=O)[O-] + 1.100 aO=C(O)C(=O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(=O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00292 aO=C([O-])C(=O)CC(=O)[O] = aO=C([O-])C(=O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00293 aO=C(O)C([O])C(=O)C(=O)[O-] + aO2 = aO=C(O)C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00294 aO=C(O)C([O])C(=O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C([O-])C(=O)C=O + 0.500 aO=C(O)C=O + 0.500 aO=C([O-])C(=O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00054 aO=C(O)C(O)CC(=O)[O-] = aO=C([O-])CC(O)C(=O)[O-] + Hp DCONST: A: 4.066E-05 B: 5.000E+10 CLASS: AQUA #Ro00295 aO=C(O)C(O)CC(=O)[O-] + [aHO] = 0.478 aO=C(O)C(O)(O[O])CC(=O)[O-] + 0.248 aO=C(O)C(O)C(O[O])C(=O)[O-] + 0.274 aO=C(O)C([O])CC(=O)[O-] + [aH2O] - 0.726 aO2 TEMP3: A: 9.700E+08 B: -1701.0 CLASS: AQUA #Ro00296 aO=C(O)C(O)CC(=O)[O-] + aNO3 = aO=C(O)C(O)CC(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00297 aO=C(O)C(O)(O[O])CC(=O)[O-] = aO=C(O)C(=O)CC(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00298 aO=C(O)C(O)C(O[O])C(=O)[O-] + aO=C(O)C(O)C(O[O])C(=O)[O-] = 2.000 aO=C(O)C(O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00299 aO=C(O)C(O)C(O[O])C(=O)[O-] + aO=C(O)C(O)C(O[O])C(=O)[O-] = 0.400 aO=C(O)C(O)C([O])C(=O)[O-] + 1.100 aO=C(O)C(O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00300 aO=C(O)C(O)CC(=O)[O] = aO=C(O)C(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00301 aO=C(O)C(O)C([O])C(=O)[O-] + aO2 = aO=C(O)C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00302 aO=C(O)C(O)C([O])C(=O)[O-] = 0.500 aO=C(O)C(O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C(O)C(O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00303 aO=C(O)C(O)CO[O] + aO=C(O)C(O)CO[O] = 0.400 aO=C(O)C(O)C[O] + 1.100 aO=C(O)C(O)C=O + 0.500 aOCC(O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00304 aO=C(O)C(O)C[O] + aO2 = aO=C(O)C(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00305 aO=C(O)C(O)C[O] = aO=C(O)C(O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00055 aO=C(O)C(=O)CC(=O)[O-] = aO=C(O)C(O)(O)CC(=O)[O-] DCONST: A: 1.629E+00 B: 5.690E-03 CLASS: DISS #Eo00056 aO=C(O)C(=O)CC(=O)[O-] = aO=C([O-])CC(=O)C(=O)[O-] + Hp DCONST: A: 1.872E-02 B: 5.000E+10 CLASS: AQUA #Ro00306 aO=C(O)C(=O)CC(=O)[O-] + [aHO] = aO=C(O)C(=O)C(O[O])C(=O)[O-] + [aH2O] - aO2 TEMP3: A: 2.402E+07 B: 0.0 CLASS: AQUA #Ro00307 aO=C(O)C(=O)CC(=O)[O-] + aNO3 = aO=C(O)C(=O)CC(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00308 aO=C(O)C(=O)C(O[O])C(=O)[O-] + aO=C(O)C(=O)C(O[O])C(=O)[O-] = 2.000 aO=C(O)C(=O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00309 aO=C(O)C(=O)C(O[O])C(=O)[O-] + aO=C(O)C(=O)C(O[O])C(=O)[O-] = 0.400 aO=C(O)C(=O)C([O])C(=O)[O-] + 1.100 aO=C(O)C(=O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(=O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00310 aO=C(O)C(=O)C([O])C(=O)[O-] + aO2 = aO=C(O)C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00311 aO=C(O)C(=O)C([O])C(=O)[O-] = 0.500 aO=C(O)C(=O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C(O)C(=O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00057 aOC(O)CC(=O)O = aOC(O)CC(=O)[O-] + Hp DCONST: A: 3.735E-05 B: 5.000E+10 CLASS: AQUA #Ro00312 aOC(O)CC(=O)O + [aHO] = 0.576 aO=C(O)CC(O)(O)O[O] + 0.424 aO=C(O)CC(O)[O] + [aH2O] - 0.576 aO2 TEMP3: A: 9.427E+08 B: 0.0 CLASS: AQUA #Ro00313 aOC(O)CC(=O)O + aNO3 = 0.576 aO=C(O)CC(O)(O)O[O] + 0.424 aO=C(O)CC(O)[O] + NO3m + Hp - 0.576 aO2 TEMP3: A: 8.707E+06 B: 0.0 CLASS: AQUA #Ro00314 aO=C(O)CC(O)(O)O[O] = aO=C(O)CC(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00315 aO=C(O)CC(O)[O] + aO2 = aO=C(O)CC(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00316 aO=C(O)CC(O)[O] = aO=C(O)CO[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00016 OCCC(=O)O = aOCCC(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00058 aOCCC(=O)O = aOCCC(=O)[O-] + Hp DCONST: A: 2.548E-05 B: 5.000E+10 CLASS: AQUA #Ro00317 aOCCC(=O)O + [aHO] = 0.926 aO=C(O)CC(O)O[O] + 0.074 aO=C(O)CC[O] + [aH2O] - 0.926 aO2 TEMP3: A: 1.248E+09 B: 0.0 CLASS: AQUA #Ro00318 aOCCC(=O)O + aNO3 = 0.926 aO=C(O)CC(O)O[O] + 0.074 aO=C(O)CC[O] + NO3m + Hp - 0.926 aO2 TEMP3: A: 8.282E+03 B: 0.0 CLASS: HENRY #Uo00017 O=C(O)C(O)C=O = aO=C(O)C(O)C=O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00059 aO=C(O)C(O)C=O = aOC(O)C(O)C(=O)O DCONST: A: 8.327E+01 B: 5.690E-03 CLASS: DISS #Eo00060 aO=C(O)C(O)C=O = aO=C([O-])C(O)C=O + Hp DCONST: A: 1.502E-04 B: 5.000E+10 CLASS: AQUA #Ro00319 aO=C(O)C(O)C=O + [aHO] = 0.929 aO=C(O)C(O)C(=O)O[O] + 0.071 aO=C(O)C([O])C=O + [aH2O] - 0.929 aO2 TEMP3: A: 6.841E+08 B: 0.0 CLASS: AQUA #Ro00320 aO=C(O)C(O)C=O + aNO3 = 0.929 aO=C(O)C(O)C(=O)O[O] + 0.071 aO=C(O)C([O])C=O + NO3m + Hp - 0.929 aO2 TEMP3: A: 6.167E+06 B: 0.0 CLASS: AQUA #Ro00321 aO=C(O)C(O)C(=O)O[O] = aO=C(O)C(O)C(=O)O + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00322 aO=C(O)C([O])C=O + aO2 = aO=C(O)C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00323 aO=C(O)C([O])C=O = 0.500 aO=[C]O + 0.500 aO=CC=O + 0.500 aO=C(O)C=O + 0.500 aO[C]O - 0.500 [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00061 aO=C(O)C(=O)C(=O)C(=O)O = aO=C(O)C(O)(O)C(O)(O)C(=O)O DCONST: A: 1.370E+03 B: 5.690E-03 CLASS: DISS #Eo00062 aO=C(O)C(=O)C(=O)C(=O)O = aO=C(O)C(=O)C(=O)C(=O)[O-] + Hp DCONST: A: 4.757E+00 B: 5.000E+10 CLASS: AQUA #Ro00324 aO=C(O)C(=O)C(=O)C(=O)O + [aHO] = aO=C(O)C(=O)C(=O)C(=O)[O] + [aH2O] TEMP3: A: 1.401E+06 B: 0.0 CLASS: AQUA #Ro00325 aO=C(O)C(=O)C(=O)C(=O)O + aNO3 = aO=C(O)C(=O)C(=O)C(=O)[O] + NO3m + Hp TEMP3: A: 3.764E+06 B: 0.0 CLASS: AQUA #Ro00326 aO=C(O)C(=O)C(=O)C(=O)[O] = aO=C(O)C(=O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00063 aO=C(O)CC(O)(O)C(=O)O = aO=C(O)C(O)(O)CC(=O)[O-] + Hp DCONST: A: 6.242E-05 B: 5.000E+10 CLASS: DISS #Eo00064 aO=C(O)CC(O)(O)C(=O)O = aO=C(O)CC(O)(O)C(=O)[O-] + Hp DCONST: A: 1.493E-04 B: 5.000E+10 CLASS: AQUA #Ro00327 aO=C(O)CC(O)(O)C(=O)O + [aHO] = aO=C(O)CC(O)([O])C(=O)O + [aH2O] TEMP3: A: 2.518E+08 B: 0.0 CLASS: AQUA #Ro00328 aO=C(O)CC(O)(O)C(=O)O + aNO3 = aO=C(O)CC(O)([O])C(=O)O + NO3m + Hp TEMP3: A: 7.424E+06 B: 0.0 CLASS: AQUA #Ro00329 aO=C(O)CC(O)([O])C(=O)O = 0.500 aO=C(O)CO[O] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C(O)CC(=O)O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00018 O=C(O)C(O)C(O)C(=O)O = aO=C(O)C(O)C(O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00065 aO=C(O)C(O)C(O)C(=O)O = aO=C(O)C(O)C(O)C(=O)[O-] + Hp DCONST: A: 4.849E-04 B: 5.000E+10 CLASS: AQUA #Ro00330 aO=C(O)C(O)C(O)C(=O)O + [aHO] = 0.296 aO=C(O)C(O)C(O)(O[O])C(=O)O + 0.704 aO=C(O)C(O)C([O])C(=O)O + [aH2O] - 0.296 aO2 TEMP3: A: 1.100E+09 B: 0.0 CLASS: AQUA #Ro00331 aO=C(O)C(O)C(O)C(=O)O + aNO3 = 0.296 aO=C(O)C(O)C(O)(O[O])C(=O)O + 0.704 aO=C(O)C(O)C([O])C(=O)O + NO3m + Hp - 0.296 aO2 TEMP3: A: 6.751E+03 B: 0.0 CLASS: AQUA #Ro00332 aO=C(O)C(O)C(O)(O[O])C(=O)O = aO=C(O)C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: HENRY #Uo00019 O=C(O)C(O)C(=O)C(=O)O = aO=C(O)C(O)C(=O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00066 aO=C(O)C(O)C(=O)C(=O)O = aO=C(O)C(O)C(O)(O)C(=O)O DCONST: A: 1.123E+02 B: 5.690E-03 CLASS: DISS #Eo00067 aO=C(O)C(O)C(=O)C(=O)O = aO=C(O)C(=O)C(O)C(=O)[O-] + Hp DCONST: A: 2.026E-04 B: 5.000E+10 CLASS: DISS #Eo00068 aO=C(O)C(O)C(=O)C(=O)O = aO=C(O)C(O)C(=O)C(=O)[O-] + Hp DCONST: A: 1.633E-01 B: 5.000E+10 CLASS: AQUA #Ro00333 aO=C(O)C(O)C(=O)C(=O)O + [aHO] = 0.181 aO=C(O)C(=O)C(O)(O[O])C(=O)O + 0.819 aO=C(O)C(=O)C([O])C(=O)O + [aH2O] - 0.181 aO2 TEMP3: A: 5.889E+07 B: 0.0 CLASS: AQUA #Ro00334 aO=C(O)C(O)C(=O)C(=O)O + aNO3 = 0.181 aO=C(O)C(=O)C(O)(O[O])C(=O)O + 0.819 aO=C(O)C(=O)C([O])C(=O)O + NO3m + Hp - 0.181 aO2 TEMP3: A: 1.544E+05 B: 0.0 CLASS: AQUA #Ro00335 aO=C(O)C(=O)C(O)(O[O])C(=O)O = aO=C(O)C(=O)C(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: HENRY #Uo00020 >>> new HLC value (AT) Soonsin et al. 2010 TEST AT 24-03-2015 O=C(O)CC(=O)O = aO=C(O)CC(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00069 aO=C(O)CC(=O)O = aO=C(O)CC(=O)[O-] + Hp DCONST: A: 3.094E-04 B: 5.000E+10 CLASS: AQUA #Ro00336 aO=C(O)CC(=O)O + [aHO] = 0.695 aO=C(O)C(O[O])C(=O)O + 0.305 aO=C(O)CC(=O)[O] + [aH2O] - 0.695 aO2 TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00337 aO=C(O)CC(=O)O + aNO3 = 0.695 aO=C(O)C(O[O])C(=O)O + 0.305 aO=C(O)CC(=O)[O] + NO3m + Hp - 0.695 aO2 TEMP3: A: 5.100E+04 B: 0.0 CLASS: AQUA #Ro00338 aO=C(O)C(O[O])C(=O)O + aO=C(O)C(O[O])C(=O)O = 2.0 aO=C(O)C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00339 aO=C(O)C(O[O])C(=O)O + aO=C(O)C(O[O])C(=O)O = 0.400 aO=C(O)C([O])C(=O)O + 1.100 aO=C(O)C(=O)C(=O)O + 0.500 aO=C(O)C(O)C(=O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00340 aO=C(O)CC(=O)[O] = aO=C(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00341 aO=C(O)C([O])C(=O)O + aO2 = aO=C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00342 aO=C(O)C([O])C(=O)O = aO=[C]O + aO=C(O)C=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00021 OCC=O = aOCC=O TEMP3: A: 4.904E+03 B: 4600.0 CLASS: DISS #Eo00070 aOCC=O + [aH2O] = aOCC(O)O DCONST: A: 7.360E+00 B: 5.690E-03 CLASS: AQUA #Ro00343 aOCC=O + [aHO] = 0.220 aO=CC(O)O[O] + 0.725 aOCC(=O)O[O] + 0.055 aO=CC[O] + [aH2O] - 0.945 aO2 TEMP3: A: 1.366E+09 B: 0.0 CLASS: AQUA #Ro00344 aOCC=O + aNO3 = 0.220 aO=CC(O)O[O] + 0.725 aOCC(=O)O[O] + 0.055 aO=CC[O] + NO3m + Hp - 0.945 aO2 TEMP3: A: 5.723E+06 B: 0.0 CLASS: AQUA #Ro00345 aO=CC(O)O[O] = aO=CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: HENRY #Uo00022 O=CC=O = aO=CC=O TEMP3: A: 6.157E+00 B: 0.0 CLASS: DISS #Eo00071 aO=CC=O + [aH2O] = aOC(O)C(O)O DCONST: A: 9.061E+01 B: 5.690E-03 CLASS: AQUA #Ro00346 aO=CC=O + [aHO] = aO=CC(=O)O[O] + [aH2O] - aO2 TEMP3: A: 6.600E+07 B: 0.0 CLASS: AQUA #Ro00347 aO=CC=O + aNO3 = aO=CC(=O)O[O] + NO3m + Hp - aO2 TEMP3: A: 1.100E+06 B: -3368.0 CLASS: AQUA #Ro00348 aOC(O)CC(=O)[O-] + [aHO] = 0.705 aO=C([O-])CC(O)(O)O[O] + 0.295 aO=C([O-])CC(O)[O] + [aH2O] - 0.705 aO2 TEMP3: A: 1.354E+09 B: 0.0 CLASS: AQUA #Ro00349 aOC(O)CC(=O)[O-] + aNO3 = aOC(O)CC(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00350 aO=C([O-])CC(O)(O)O[O] = aO=C(O)CC(=O)[O-] + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00351 aO=C([O-])CC(O)[O] + aO2 = aO=C(O)CC(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00352 aO=C([O-])CC(O)[O] = aO=C([O-])CO[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00353 aOC(O)CC(=O)[O] = aOC(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00354 aOC(O)CO[O] + aOC(O)CO[O] = 0.400 aOC(O)C[O] + 1.100 aOC(O)C=O + 0.500 aOCC(O)O + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00355 aOC(O)C[O] + aO2 = aOC(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00356 aOC(O)C[O] = aO[C]O + aC=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00357 aOCCC(=O)[O-] + [aHO] = 0.921 aO=C([O-])CC(O)O[O] + 0.038 aOCC(O[O])C(=O)[O-] + 0.042 aO=C([O-])CC[O] + [aH2O] - 0.958 aO2 TEMP3: A: 2.206E+09 B: 0.0 CLASS: AQUA #Ro00358 aOCCC(=O)[O-] + aNO3 = aOCCC(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00359 aO=C([O-])CC(O)O[O] = aO=C([O-])CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00360 aOCC(O[O])C(=O)[O-] + aOCC(O[O])C(=O)[O-] = 2.000 aOCC=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00361 aOCC(O[O])C(=O)[O-] + aOCC(O[O])C(=O)[O-] = 0.400 aOCC([O])C(=O)[O-] + 1.100 aOCC(=O)C(=O)[O-] + 0.500 aOCC(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00362 aOCCC(=O)[O] = aOCCO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00363 aOCC([O])C(=O)[O-] + aO2 = aOCC(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00364 aOCC([O])C(=O)[O-] = 0.500 a[C]O + 0.500 aO=C([O-])C=O + 0.500 aOCC=O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00365 aOCCO[O] + aOCCO[O] = 0.400 aOCC[O] + 1.100 aOCC=O + 0.500 aOCCO + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00366 aOCC[O] + aO2 = aOCC=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00367 aOCC[O] = a[C]O + aC=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00072 aO=C([O-])C(O)C=O = aOC(O)C(O)C(=O)[O-] DCONST: A: 7.360E+00 B: 5.690E-03 CLASS: AQUA #Ro00368 aO=C([O-])C(O)C=O + [aHO] = 0.042 aO=C([O-])C(O)(O[O])C=O + 0.891 aO=C([O-])C(O)C(=O)O[O] + 0.068 aO=C([O-])C([O])C=O + [aH2O] - 0.932 aO2 TEMP3: A: 1.254E+09 B: 0.0 CLASS: AQUA #Ro00369 aO=C([O-])C(O)C=O + aNO3 = aO=CC(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00370 aO=C([O-])C(O)(O[O])C=O = aO=C([O-])C(=O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00371 aO=C([O-])C(O)C(=O)O[O] = aO=C(O)C(O)C(=O)[O-] + aHO2 - [aH2O] TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00372 aO=C([O-])C([O])C=O + aO2 = aO=C([O-])C(=O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00373 aO=C([O-])C([O])C=O = 0.500 aO=[C][O-] + 0.500 aO=CC=O + 0.500 aO=C([O-])C=O + 0.500 aO[C]O - 0.500 [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00374 aO=CC(O)C(=O)[O] = aO=CC(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00375 aO=C([O-])CC(O)C(=O)[O-] + [aHO] = 0.170 aO=C([O-])C(O)C(O[O])C(=O)[O-] + 0.641 aO=C([O-])CC(O)(O[O])C(=O)[O-] + 0.188 aO=C([O-])CC([O])C(=O)[O-] + [aH2O] - 0.812 aO2 TEMP3: A: 8.500E+08 B: -1449.0 CLASS: AQUA #Ro00376 aO=C([O-])CC(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)CC(=O)[O] + 0.500 aO=C([O-])CC(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00377 aO=C([O-])C(O)C(O[O])C(=O)[O-] + aO=C([O-])C(O)C(O[O])C(=O)[O-] = 2.000 aO=C([O-])C(O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00378 aO=C([O-])C(O)C(O[O])C(=O)[O-] + aO=C([O-])C(O)C(O[O])C(=O)[O-] = 0.400 aO=C([O-])C(O)C([O])C(=O)[O-] + 1.100 aO=C([O-])C(O)C(=O)C(=O)[O-] + 0.500 aO=C([O-])C(O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00379 aO=C([O-])CC(O)(O[O])C(=O)[O-] = aO=C([O-])CC(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00380 aO=C([O-])C(O)CC(=O)[O] = aO=C([O-])C(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00381 aO=C([O-])CC(O)C(=O)[O] = aO=C([O-])CC(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00382 aO=C([O-])C(O)C([O])C(=O)[O-] + aO2 = aO=C([O-])C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00383 aO=C([O-])C(O)C([O])C(=O)[O-] = 0.500 aO=C([O-])C(O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C([O-])C(O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00384 aO=C([O-])C(O)CO[O] + aO=C([O-])C(O)CO[O] = 0.400 aO=C([O-])C(O)C[O] + 1.100 aO=C([O-])C(O)C=O + 0.500 aOCC(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00385 aO=C([O-])C(O)C[O] + aO2 = aO=C([O-])C(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00386 aO=C([O-])C(O)C[O] = aO=C([O-])C(O)O[O] + aC=O - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00387 aO=C([O-])CC(=O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)C(O[O])C(=O)[O-] + [aH2O] - aO2 TEMP3: A: 4.221E+07 B: 0.0 CLASS: AQUA #Ro00388 aO=C([O-])CC(=O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)CC(=O)[O] + 0.500 aO=C([O-])CC(=O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00389 aO=C([O-])C(=O)C(O[O])C(=O)[O-] + aO=C([O-])C(=O)C(O[O])C(=O)[O-] = 2.000 aO=C([O-])C(=O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00390 aO=C([O-])C(=O)C(O[O])C(=O)[O-] + aO=C([O-])C(=O)C(O[O])C(=O)[O-] = 0.400 aO=C([O-])C(=O)C([O])C(=O)[O-] + 1.100 aO=C([O-])C(=O)C(=O)C(=O)[O-] + 0.500 aO=C([O-])C(O)C(=O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00391 aO=C([O-])CC(=O)C(=O)[O] = aO=C([O-])CC(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00392 aO=C([O-])C(=O)C([O])C(=O)[O-] + aO2 = aO=C([O-])C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00393 aO=C([O-])C(=O)C([O])C(=O)[O-] = 0.500 aO=C([O-])C(=O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C([O-])C(=O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00073 aO=C(O)CC(O)(O)C(=O)[O-] = aO=C([O-])CC(O)(O)C(=O)[O-] + Hp DCONST: A: 3.735E-05 B: 5.000E+10 CLASS: AQUA #Ro00394 aO=C(O)CC(O)(O)C(=O)[O-] + [aHO] = aO=C(O)CC(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 4.425E+08 B: 0.0 CLASS: AQUA #Ro00395 aO=C(O)CC(O)(O)C(=O)[O-] + aNO3 = aO=C(O)CC(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00396 aO=C(O)CC(O)([O])C(=O)[O-] = 0.500 aO=C(O)CO[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)CC(=O)O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00397 aO=C(O)CC(O)(O)C(=O)[O] = aO=C(O)CC(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00074 aO=C(O)C(O)(O)CC(=O)[O-] = aO=C([O-])CC(O)(O)C(=O)[O-] + Hp DCONST: A: 8.024E-05 B: 5.000E+10 CLASS: AQUA #Ro00398 aO=C(O)C(O)(O)CC(=O)[O-] + [aHO] = 0.077 aO=C(O)C(O)(O)C(O[O])C(=O)[O-] + 0.923 aO=C(O)C(O)([O])CC(=O)[O-] + [aH2O] - 0.077 aO2 TEMP3: A: 2.730E+08 B: 0.0 CLASS: AQUA #Ro00399 aO=C(O)C(O)(O)CC(=O)[O-] + aNO3 = aO=C(O)C(O)(O)CC(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00400 aO=C(O)C(O)(O)C(O[O])C(=O)[O-] + aO=C(O)C(O)(O)C(O[O])C(=O)[O-] = 2.000 aO=C(O)C(O)(O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00401 aO=C(O)C(O)(O)C(O[O])C(=O)[O-] + aO=C(O)C(O)(O)C(O[O])C(=O)[O-] = 0.400 aO=C(O)C(O)(O)C([O])C(=O)[O-] + 1.100 aO=C(O)C(O)(O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(O)(O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00402 aO=C(O)C(O)([O])CC(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C(O)CC(=O)[O-] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C([O-])CO[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00403 aO=C(O)C(O)(O)CC(=O)[O] = aO=C(O)C(O)(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00404 aO=C(O)C(O)(O)C([O])C(=O)[O-] + aO2 = aO=C(O)C(O)(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00405 aO=C(O)C(O)(O)C([O])C(=O)[O-] = 0.500 aO=C(O)C(O)(O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C(O)C(O)(O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00075 aO=C(O)C(O)C(=O)C(=O)[O-] = aO=C(O)C(O)C(O)(O)C(=O)[O-] DCONST: A: 2.610E-01 B: 5.690E-03 CLASS: DISS #Eo00076 aO=C(O)C(O)C(=O)C(=O)[O-] = aO=C([O-])C(O)C(=O)C(=O)[O-] + Hp DCONST: A: 1.222E-04 B: 5.000E+10 CLASS: AQUA #Ro00406 aO=C(O)C(O)C(=O)C(=O)[O-] + [aHO] = 0.279 aO=C(O)C(O)(O[O])C(=O)C(=O)[O-] + 0.721 aO=C(O)C([O])C(=O)C(=O)[O-] + [aH2O] - 0.279 aO2 TEMP3: A: 6.695E+07 B: 0.0 CLASS: AQUA #Ro00407 aO=C(O)C(O)C(=O)C(=O)[O-] + aNO3 = aO=C(O)C(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00408 aO=C(O)C(O)(O[O])C(=O)C(=O)[O-] = aO=C(O)C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00409 aO=C(O)C(O)C(=O)C(=O)[O] = aO=C(O)C(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00077 aO=C(O)C(=O)C(=O)C(=O)[O-] = aO=C(O)C(O)(O)C(=O)C(=O)[O-] DCONST: A: 8.480E+01 B: 5.690E-03 CLASS: DISS #Eo00078 aO=C(O)C(=O)C(=O)C(=O)[O-] = aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] DCONST: A: 1.345E+02 B: 5.690E-03 CLASS: DISS #Eo00079 aO=C(O)C(=O)C(=O)C(=O)[O-] = aO=C([O-])C(=O)C(=O)C(=O)[O-] + Hp DCONST: A: 2.787E-01 B: 5.000E+10 CLASS: AQUA #Ro00410 aO=C(O)C(=O)C(=O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)C(=O)C(=O)[O] + [aH2O] TEMP3: A: 7.005E+05 B: 0.0 CLASS: AQUA #Ro00411 aO=C(O)C(=O)C(=O)C(=O)[O-] + aNO3 = aO=C(O)C(=O)C(=O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00412 aO=C([O-])C(=O)C(=O)C(=O)[O] = aO=C([O-])C(=O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00080 aO=C(O)C(O)C(O)C(=O)[O-] = aO=C([O-])C(O)C(O)C(=O)[O-] + Hp DCONST: A: 5.928E-05 B: 5.000E+10 CLASS: AQUA #Ro00413 aO=C(O)C(O)C(O)C(=O)[O-] + [aHO] = 0.149 aO=C(O)C(O)(O[O])C(O)C(=O)[O-] + 0.292 aO=C(O)C(O)C(O)(O[O])C(=O)[O-] + 0.203 aO=C(O)C([O])C(O)C(=O)[O-] + 0.356 aO=C(O)C(O)C([O])C(=O)[O-] + [aH2O] - 0.441 aO2 TEMP3: A: 2.777E+08 B: 0.0 CLASS: AQUA #Ro00414 aO=C(O)C(O)C(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)C(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00415 aO=C(O)C(O)(O[O])C(O)C(=O)[O-] = aO=C(O)C(=O)C(O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00416 aO=C(O)C(O)C(O)(O[O])C(=O)[O-] = aO=C(O)C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00417 aO=C(O)C(O)C(O)C(=O)[O] = aO=C(O)C(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00418 aO=C(O)C(O)C(O)O[O] = aO=C(O)C(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: DISS #Eo00081 aO=C(O)C(=O)C(O)C(=O)[O-] = aO=C(O)C(O)(O)C(O)C(=O)[O-] DCONST: A: 9.929E+00 B: 5.690E-03 CLASS: DISS #Eo00082 aO=C(O)C(=O)C(O)C(=O)[O-] = aO=C([O-])C(O)C(=O)C(=O)[O-] + Hp DCONST: A: 4.720E-02 B: 5.000E+10 CLASS: AQUA #Ro00419 aO=C(O)C(=O)C(O)C(=O)[O-] + [aHO] = 0.301 aO=C(O)C(=O)C(O)(O[O])C(=O)[O-] + 0.699 aO=C(O)C(=O)C([O])C(=O)[O-] + [aH2O] - 0.301 aO2 TEMP3: A: 1.213E+08 B: 0.0 CLASS: AQUA #Ro00420 aO=C(O)C(=O)C(O)C(=O)[O-] + aNO3 = aO=C(O)C(=O)C(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00421 aO=C(O)C(=O)C(O)(O[O])C(=O)[O-] = aO=C(O)C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00422 aO=C(O)C(=O)C(O)C(=O)[O] = aO=C(O)C(=O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00083 aO=C(O)CC(=O)[O-] = aO=C([O-])CC(=O)[O-] + Hp DCONST: A: 1.738E-05 B: 5.000E+10 CLASS: AQUA #Ro00423 aO=C(O)CC(=O)[O-] + [aHO] = 0.940 aO=C(O)C(O[O])C(=O)[O-] + 0.060 aO=C([O-])CC(=O)[O] + [aH2O] - 0.940 aO2 TEMP3: A: 6.000E+07 B: -1300.0 CLASS: AQUA #Ro00424 aO=C(O)CC(=O)[O-] + aNO3 = aO=C(O)CC(=O)[O] + NO3m TEMP3: A: 5.600E+06 B: -3368.0 CLASS: AQUA #Ro00425 aO=C(O)C(O[O])C(=O)[O-] + aO=C(O)C(O[O])C(=O)[O-] = 2.0 aO=C([O-])C=O + 2.0 aCO2 + aH2O2 TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00426 aO=C(O)C(O[O])C(=O)[O-] + aO=C(O)C(O[O])C(=O)[O-] = 0.400 aO=C(O)C([O])C(=O)[O-] + 1.100 aO=C(O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00427 aO=C([O-])CC(=O)[O] = aO=C([O-])CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00428 aO=C(O)C([O])C(=O)[O-] + aO2 = aO=C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00429 aO=C(O)C([O])C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C([O-])C=O + 0.500 aO=C(O)C=O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00084 aOC(O)C(O)C(=O)O = aOC(O)C(O)C(=O)[O-] + Hp DCONST: A: 8.641E-05 B: 5.000E+10 CLASS: AQUA #Ro00430 aOC(O)C(O)C(=O)O + [aHO] = 0.334 aO=C(O)C(O)C(O)(O)O[O] + 0.580 aO=C(O)C(O)C(O)[O] + 0.086 aOC(O)C([O])C(=O)O + [aH2O] - 0.334 aO2 TEMP3: A: 6.568E+08 B: 0.0 CLASS: AQUA #Ro00431 aOC(O)C(O)C(=O)O + aNO3 = 0.334 aO=C(O)C(O)C(O)(O)O[O] + 0.580 aO=C(O)C(O)C(O)[O] + 0.086 aOC(O)C([O])C(=O)O + NO3m + Hp - 0.334 aO2 TEMP3: A: 9.592E+06 B: 0.0 CLASS: AQUA #Ro00432 aO=C(O)C(O)C(O)(O)O[O] = aO=C(O)C(O)C(=O)O + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00433 aO=C(O)C(O)C(O)[O] + aO2 = aO=C(O)C(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00434 aO=C(O)C(O)C(O)[O] = aO=C(O)C(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00435 aOC(O)C([O])C(=O)O + aO2 = aOC(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00436 aOC(O)C([O])C(=O)O = 0.500 aO[C]O + 0.500 aO=C(O)C=O + 0.500 aOC(O)C=O + 0.500 aO=[C]O TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00023 OCC(O)C(=O)O = aOCC(O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00085 aOCC(O)C(=O)O = aOCC(O)C(=O)[O-] + Hp DCONST: A: 5.928E-05 B: 5.000E+10 CLASS: AQUA #Ro00437 aOCC(O)C(=O)O + [aHO] = 0.718 aO=C(O)C(O)C(O)O[O] + 0.057 aOCC(O)(O[O])C(=O)O + 0.135 aO=C(O)C(O)C[O] + 0.091 aOCC([O])C(=O)O + [aH2O] - 0.774 aO2 TEMP3: A: 6.501E+08 B: 0.0 CLASS: AQUA #Ro00438 aOCC(O)C(=O)O + aNO3 = 0.718 aO=C(O)C(O)C(O)O[O] + 0.057 aOCC(O)(O[O])C(=O)O + 0.135 aO=C(O)C(O)C[O] + 0.091 aOCC([O])C(=O)O + NO3m + Hp - 0.774 aO2 TEMP3: A: 7.777E+03 B: 0.0 CLASS: AQUA #Ro00439 aOCC(O)(O[O])C(=O)O = aOCC(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00440 aOCC([O])C(=O)O + aO2 = aOCC(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00441 aOCC([O])C(=O)O = 0.500 a[C]O + 0.500 aO=C(O)C=O + 0.500 aOCC=O + 0.500 aO=[C]O TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00086 aO=C(O)C(O)C(O)(O)C(=O)O = aO=C(O)C(O)(O)C(O)C(=O)[O-] + Hp DCONST: A: 1.433E-04 B: 5.000E+10 CLASS: DISS #Eo00087 aO=C(O)C(O)C(O)(O)C(=O)O = aO=C(O)C(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 2.371E-04 B: 5.000E+10 CLASS: AQUA #Ro00442 aO=C(O)C(O)C(O)(O)C(=O)O + [aHO] = 0.031 aO=C(O)C(O)(O)C(O)(O[O])C(=O)O + 0.177 aO=C(O)C(O)(O)C([O])C(=O)O + 0.792 aO=C(O)C(O)C(O)([O])C(=O)O + [aH2O] - 0.031 aO2 TEMP3: A: 3.034E+08 B: 0.0 CLASS: AQUA #Ro00443 aO=C(O)C(O)C(O)(O)C(=O)O + aNO3 = 0.031 aO=C(O)C(O)(O)C(O)(O[O])C(=O)O + 0.177 aO=C(O)C(O)(O)C([O])C(=O)O + 0.792 aO=C(O)C(O)C(O)([O])C(=O)O + NO3m + Hp - 0.031 aO2 TEMP3: A: 8.126E+06 B: 0.0 CLASS: AQUA #Ro00444 aO=C(O)C(O)(O)C(O)(O[O])C(=O)O = aO=C(O)C(O)(O)C(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00445 aO=C(O)C(O)(O)C([O])C(=O)O + aO2 = aO=C(O)C(O)(O)C(=O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00446 aO=C(O)C(O)(O)C([O])C(=O)O = 0.500 aO=C(O)C(O)(O)O[O] + 0.500 aO=C(O)C=O + 0.500 aO=C(O)C(O)(O)C=O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00447 aO=C(O)C(O)C(O)([O])C(=O)O = 0.500 aO=C(O)C(O)O[O] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C(O)C(O)C(=O)O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00088 aO=C(O)C(O)(O)C(O)(O)C(=O)O = aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 1.857E-03 B: 5.000E+10 CLASS: AQUA #Ro00448 aO=C(O)C(O)(O)C(O)(O)C(=O)O + [aHO] = aO=C(O)C(O)(O)C(O)([O])C(=O)O + [aH2O] TEMP3: A: 4.579E+08 B: 0.0 CLASS: AQUA #Ro00449 aO=C(O)C(O)(O)C(O)(O)C(=O)O + aNO3 = aO=C(O)C(O)(O)C(O)([O])C(=O)O + NO3m + Hp TEMP3: A: 6.193E+06 B: 0.0 CLASS: AQUA #Ro00450 aO=C(O)C(O)(O)C(O)([O])C(=O)O = 0.500 aO=C(O)C(O)(O)O[O] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C(O)C(O)(O)C(=O)O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00024 >>> new HLC value (AT) EPI suite TEST AT 24-03-2015 O=C(O)C(O)C(=O)O = aO=C(O)C(O)C(=O)O TEMP3: A: 1.000E+09 B: 0.0 CLASS: DISS #Eo00089 aO=C(O)C(O)C(=O)O = aO=C(O)C(O)C(=O)[O-] + Hp DCONST: A: 7.103E-04 B: 5.000E+10 CLASS: AQUA #Ro00451 aO=C(O)C(O)C(=O)O + [aHO] = 0.111 aO=C(O)C(O)(O[O])C(=O)O + 0.857 aO=C(O)C([O])C(=O)O + 0.032 aO=C(O)C(O)C(=O)[O] + [aH2O] - 0.111 aO2 TEMP3: A: 3.400E+08 B: -1112.0 CLASS: AQUA #Ro00452 aO=C(O)C(O)C(=O)O + aNO3 = 0.111 aO=C(O)C(O)(O[O])C(=O)O + 0.857 aO=C(O)C([O])C(=O)O + 0.032 aO=C(O)C(O)C(=O)[O] + NO3m + Hp - 0.111 aO2 TEMP3: A: 1.397E+05 B: 0.0 CLASS: AQUA #Ro00453 aO=C(O)C(O)(O[O])C(=O)O = aO=C(O)C(=O)C(=O)O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00454 aO=C(O)C(O)C(=O)[O] = aO=C(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00455 aOC(O)C(O)O + [aHO] = 0.266 aOC(O)C(O)(O)O[O] + 0.734 aOC(O)C(O)[O] + [aH2O] - 0.266 aO2 TEMP3: A: 1.100E+09 B: -1516.0 CLASS: AQUA #Ro00456 aOC(O)C(O)O + aNO3 = 0.266 aOC(O)C(O)(O)O[O] + 0.734 aOC(O)C(O)[O] + NO3m + Hp - 0.266 aO2 TEMP3: A: 1.100E+06 B: -3368.0 CLASS: AQUA #Ro00457 aOC(O)C(O)[O] + aO2 = aOC(O)C(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00458 aOC(O)C(O)[O] = aO[C]O + aO=CO TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00459 aOCC(O)O + [aHO] = 0.261 aOC(O)C(O)O[O] + 0.304 aOCC(O)(O)O[O] + 0.078 aOC(O)C[O] + 0.356 aOCC(O)[O] + [aH2O] - 0.566 aO2 TEMP3: A: 1.122E+09 B: 0.0 CLASS: AQUA #Ro00460 aOCC(O)O + aNO3 = 0.261 aOC(O)C(O)O[O] + 0.304 aOCC(O)(O)O[O] + 0.078 aOC(O)C[O] + 0.356 aOCC(O)[O] + NO3m + Hp - 0.566 aO2 TEMP3: A: 9.512E+06 B: 0.0 CLASS: AQUA #Ro00461 aOC(O)C(O)O[O] = aOC(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00462 aOCC(O)[O] + aO2 = aOCC(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00463 aOCC(O)[O] = a[C]O + aO=CO TEMP3: A: 5.000E+02 B: 0.0 CLASS: HENRY #Uo00025 OCCO = aOCCO TEMP3: A: 9.669E+05 B: 0.0 CLASS: AQUA #Ro00464 aOCCO + [aHO] = 0.888 aOCC(O)O[O] + 0.112 aOCC[O] + [aH2O] - 0.888 aO2 TEMP3: A: 1.700E+09 B: -1191.0 CLASS: AQUA #Ro00465 aOCCO + aNO3 = 0.888 aOCC(O)O[O] + 0.112 aOCC[O] + NO3m + Hp - 0.888 aO2 TEMP3: A: 6.600E+06 B: -2117.0 CLASS: AQUA #Ro00466 aOCC(O)O[O] = aOCC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: DISS #Eo00090 aOC(O)C=O = aOC(O)C(O)O DCONST: A: 9.061E+01 B: 5.690E-03 CLASS: AQUA #Ro00467 aOC(O)C=O + [aHO] = 0.163 aO=CC(O)(O)O[O] + 0.461 aOC(O)C(=O)O[O] + 0.377 aO=CC(O)[O] + [aH2O] - 0.623 aO2 TEMP3: A: 8.676E+08 B: 0.0 CLASS: AQUA #Ro00468 aOC(O)C=O + aNO3 = 0.163 aO=CC(O)(O)O[O] + 0.461 aOC(O)C(=O)O[O] + 0.377 aO=CC(O)[O] + NO3m + Hp - 0.623 aO2 TEMP3: A: 7.327E+06 B: 0.0 CLASS: AQUA #Ro00469 aO=CC(O)[O] + aO2 = aO=C(O)C=O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00470 aO=CC(O)[O] = aO[C]O + aO=CO - [aH2O] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00471 aOC(O)C(O)C(=O)[O-] + [aHO] = 0.421 aO=C([O-])C(O)C(O)(O)O[O] + 0.056 aOC(O)C(O)(O[O])C(=O)[O-] + 0.416 aO=C([O-])C(O)C(O)[O] + 0.108 aOC(O)C([O])C(=O)[O-] + [aH2O] - 0.476 aO2 TEMP3: A: 9.164E+08 B: 0.0 CLASS: AQUA #Ro00472 aOC(O)C(O)C(=O)[O-] + aNO3 = aOC(O)C(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00473 aO=C([O-])C(O)C(O)(O)O[O] = aO=C(O)C(O)C(=O)[O-] + aHO2 TEMP3: A: 1.000E+03 B: 0.0 CLASS: AQUA #Ro00474 aOC(O)C(O)(O[O])C(=O)[O-] = aOC(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00475 aO=C([O-])C(O)C(O)[O] + aO2 = aO=C(O)C(O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00476 aO=C([O-])C(O)C(O)[O] = aO=C([O-])C(O)O[O] + aO=CO - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00477 aOC(O)C([O])C(=O)[O-] + aO2 = aOC(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00478 aOC(O)C([O])C(=O)[O-] = 0.500 aO[C]O + 0.500 aO=C([O-])C=O + 0.500 aOC(O)C=O + 0.500 aO=[C][O-] TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00479 aOC(O)C(O)C(=O)[O] = aOC(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00480 aOCC(O)C(=O)[O-] + [aHO] = 0.721 aO=C([O-])C(O)C(O)O[O] + 0.111 aOCC(O)(O[O])C(=O)[O-] + 0.077 aO=C([O-])C(O)C[O] + 0.091 aOCC([O])C(=O)[O-] + [aH2O] - 0.832 aO2 TEMP3: A: 1.137E+09 B: 0.0 CLASS: AQUA #Ro00481 aOCC(O)C(=O)[O-] + aNO3 = aOCC(O)C(=O)[O] + NO3m TEMP3: A: 2.000E+07 B: 0.0 CLASS: AQUA #Ro00482 aO=C([O-])C(O)C(O)O[O] = aO=C([O-])C(O)C=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00483 aOCC(O)(O[O])C(=O)[O-] = aOCC(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00484 aOCC(O)C(=O)[O] = aOCC(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00485 aO=C([O-])CC(O)(O)C(=O)[O-] + [aHO] = 0.077 aO=C([O-])C(O)(O)C(O[O])C(=O)[O-] + 0.923 aO=C([O-])CC(O)([O])C(=O)[O-] + [aH2O] - 0.077 aO2 TEMP3: A: 4.797E+08 B: 0.0 CLASS: AQUA #Ro00486 aO=C([O-])CC(O)(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)(O)CC(=O)[O] + 0.500 aO=C([O-])CC(O)(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00487 aO=C([O-])C(O)(O)C(O[O])C(=O)[O-] + aO=C([O-])C(O)(O)C(O[O])C(=O)[O-] = 2.000 aO=C([O-])C(O)(O)C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00488 aO=C([O-])C(O)(O)C(O[O])C(=O)[O-] + aO=C([O-])C(O)(O)C(O[O])C(=O)[O-] = 0.400 aO=C([O-])C(O)(O)C([O])C(=O)[O-] + 1.100 aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + 0.500 aO=C([O-])C(O)C(O)(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00489 aO=C([O-])CC(O)([O])C(=O)[O-] = 0.500 aO=C([O-])CO[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)CC(=O)[O-] + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00490 aO=C([O-])C(O)(O)CC(=O)[O] = aO=C([O-])C(O)(O)CO[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00491 aO=C([O-])CC(O)(O)C(=O)[O] = aO=C([O-])CC(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00492 aO=C([O-])C(O)(O)C([O])C(=O)[O-] + aO2 = aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00493 aO=C([O-])C(O)(O)C([O])C(=O)[O-] = 0.500 aO=C([O-])C(O)(O)O[O] + 0.500 aO=C([O-])C=O + 0.500 aO=C([O-])C(O)(O)C=O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00091 aO=C([O-])C(=O)C(=O)C(=O)[O-] = aO=C([O-])C(O)(O)C(=O)C(=O)[O-] DCONST: A: 1.482E+00 B: 5.690E-03 CLASS: DISS #Eo00092 aO=C([O-])C(=O)C(=O)C(=O)[O-] = aO=C([O-])C(O)(O)C(O)(O)C(=O)[O-] DCONST: A: 2.085E-01 B: 5.690E-03 CLASS: AQUA #Ro00494 aO=C([O-])C(=O)C(=O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)C(=O)C(=O)[O] + 0.500 aO=C([O-])C(=O)C(=O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00495 aO=C([O-])C(O)C(O)C(=O)[O-] + [aHO] = 0.590 aO=C([O-])C(O)C(O)(O[O])C(=O)[O-] + 0.410 aO=C([O-])C(O)C([O])C(=O)[O-] + [aH2O] - 0.590 aO2 TEMP3: A: 1.000E+08 B: 0.0 CLASS: AQUA #Ro00496 aO=C([O-])C(O)C(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)C(O)C(=O)[O] + 0.500 aO=C([O-])C(O)C(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00497 aO=C([O-])C(O)C(O)(O[O])C(=O)[O-] = aO=C([O-])C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00498 aO=C([O-])C(O)C(O)C(=O)[O] = aO=C([O-])C(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00499 aO=C([O-])C(O)C(=O)C(=O)[O-] + [aHO] = 0.431 aO=C([O-])C(=O)C(O)(O[O])C(=O)[O-] + 0.569 aO=C([O-])C(=O)C([O])C(=O)[O-] + [aH2O] - 0.431 aO2 TEMP3: A: 1.489E+08 B: 0.0 CLASS: AQUA #Ro00500 aO=C([O-])C(O)C(=O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)C(O)C(=O)[O] + 0.500 aO=C([O-])C(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00501 aO=C([O-])C(=O)C(O)(O[O])C(=O)[O-] = aO=C([O-])C(=O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00502 aO=C([O-])C(=O)C(O)C(=O)[O] = aO=C([O-])C(=O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00503 aO=C([O-])C(O)C(=O)C(=O)[O] = aO=C([O-])C(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00504 aO=C([O-])CC(=O)[O-] + [aHO] = aO=C([O-])C(O[O])C(=O)[O-] + [aH2O] - aO2 TEMP3: A: 2.700E+08 B: 0.0 CLASS: AQUA #Ro00505 aO=C([O-])CC(=O)[O-] + aNO3 = 0.500 aO=C([O-])CC(=O)[O] + 0.500 aO=C([O-])CC(=O)[O] + NO3m TEMP3: A: 2.300E+07 B: -3007.0 CLASS: AQUA #Ro00506 aO=C([O-])C(O[O])C(=O)[O-] + aO=C([O-])C(O[O])C(=O)[O-] = 2.000 aO=C([O-])C=O + 2.000 aCO2 + aH2O2 + 2.000 OHm - 2.000 [aH2O] TEMP3: A: 1.900E+07 B: 0.0 CLASS: AQUA #Ro00507 aO=C([O-])C(O[O])C(=O)[O-] + aO=C([O-])C(O[O])C(=O)[O-] = 0.400 aO=C([O-])C([O])C(=O)[O-] + 1.100 aO=C([O-])C(=O)C(=O)[O-] + 0.500 aO=C([O-])C(O)C(=O)[O-] + 0.700 aO2 + 0.300 aH2O2 TEMP3: A: 7.300E+08 B: 0.0 CLASS: AQUA #Ro00508 aO=C([O-])C([O])C(=O)[O-] + aO2 = aO=C([O-])C(=O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00509 aO=C([O-])C([O])C(=O)[O-] = aO=[C][O-] + aO=C([O-])C=O TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00093 aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] = aO=C([O-])C(O)(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 2.024E-04 B: 5.000E+10 CLASS: AQUA #Ro00510 aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] + [aHO] = 0.363 aO=C(O)C(O)([O])C(O)(O)C(=O)[O-] + 0.637 aO=C(O)C(O)(O)C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 6.312E+08 B: 0.0 CLASS: AQUA #Ro00511 aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00512 aO=C(O)C(O)([O])C(O)(O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C(O)C(O)(O)C(=O)[O-] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C([O-])C(O)(O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00513 aO=C(O)C(O)(O)C(O)([O])C(=O)[O-] = 0.500 aO=C(O)C(O)(O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(O)(O)C(=O)O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00514 aO=C(O)C(O)(O)C(O)(O)C(=O)[O] = aO=C(O)C(O)(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00094 aO=C(O)C(O)C(O)(O)C(=O)[O-] = aO=C([O-])C(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 8.641E-05 B: 5.000E+10 CLASS: AQUA #Ro00515 aO=C(O)C(O)C(O)(O)C(=O)[O-] + [aHO] = 0.033 aO=C(O)C(O)(O[O])C(O)(O)C(=O)[O-] + 0.109 aO=C(O)C([O])C(O)(O)C(=O)[O-] + 0.858 aO=C(O)C(O)C(O)([O])C(=O)[O-] + [aH2O] - 0.033 aO2 TEMP3: A: 4.925E+08 B: 0.0 CLASS: AQUA #Ro00516 aO=C(O)C(O)C(O)(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00517 aO=C(O)C(O)(O[O])C(O)(O)C(=O)[O-] = aO=C(O)C(=O)C(O)(O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00518 aO=C(O)C([O])C(O)(O)C(=O)[O-] + aO2 = aO=C(O)C(=O)C(O)(O)C(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA #Ro00519 aO=C(O)C([O])C(O)(O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C([O-])C(O)(O)C=O + 0.500 aO=C(O)C=O + 0.500 aO=C([O-])C(O)(O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00520 aO=C(O)C(O)C(O)([O])C(=O)[O-] = 0.500 aO=C(O)C(O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(=O)O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00521 aO=C(O)C(O)C(O)(O)C(=O)[O] = aO=C(O)C(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00095 aO=C(O)C(O)(O)C(O)C(=O)[O-] = aO=C([O-])C(O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 1.274E-04 B: 5.000E+10 CLASS: AQUA #Ro00522 aO=C(O)C(O)(O)C(O)C(=O)[O-] + [aHO] = 0.088 aO=C(O)C(O)(O)C(O)(O[O])C(=O)[O-] + 0.656 aO=C(O)C(O)([O])C(O)C(=O)[O-] + 0.257 aO=C(O)C(O)(O)C([O])C(=O)[O-] + [aH2O] - 0.088 aO2 TEMP3: A: 3.667E+08 B: 0.0 CLASS: AQUA #Ro00523 aO=C(O)C(O)(O)C(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)(O)C(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00524 aO=C(O)C(O)(O)C(O)(O[O])C(=O)[O-] = aO=C(O)C(O)(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00525 aO=C(O)C(O)([O])C(O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C(O)C(O)C(=O)[O-] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C([O-])C(O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00526 aO=C(O)C(O)(O)C(O)C(=O)[O] = aO=C(O)C(O)(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00096 aO=C(O)C(O)(O)C(=O)C(=O)[O-] = aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + Hp DCONST: A: 3.096E-04 B: 5.000E+10 CLASS: DISS #Eo00097 aO=C(O)C(O)(O)C(=O)C(=O)O = aO=C(O)C(=O)C(O)(O)C(=O)[O-] + Hp DCONST: A: 3.096E-04 B: 5.000E+10 CLASS: DISS #Eo00098 aO=C(O)C(O)(O)C(=O)C(=O)O = aO=C(O)C(O)(O)C(=O)C(=O)[O-] + Hp DCONST: A: 4.120E-01 B: 5.000E+10 CLASS: AQUA #Ro00527 aO=C(O)C(O)(O)C(=O)C(=O)[O-] + [aHO] = aO=C(O)C(O)([O])C(=O)C(=O)[O-] + [aH2O] TEMP3: A: 2.060E+08 B: 0.0 CLASS: AQUA #Ro00528 aO=C(O)C(O)(O)C(=O)C(=O)[O-] + aNO3 = aO=C(O)C(O)(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00529 aO=C(O)C(O)([O])C(=O)C(=O)[O-] = 0.500 aO=[C]O + 0.500 aO=C(O)C(=O)C(=O)[O-] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C([O-])C(=O)O[O] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00530 aO=C(O)C(O)(O)C(=O)C(=O)[O] = aO=C(O)C(O)(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00099 aO=C(O)C(O)C(=O)[O-] = aO=C([O-])C(O)C(=O)[O-] + Hp DCONST: A: 4.066E-05 B: 5.000E+10 CLASS: AQUA #Ro00531 aO=C(O)C(O)C(=O)[O-] + [aHO] = 0.201 aO=C(O)C(O)(O[O])C(=O)[O-] + 0.799 aO=C(O)C([O])C(=O)[O-] + [aH2O] - 0.201 aO2 TEMP3: A: 3.600E+08 B: 0.0 CLASS: AQUA #Ro00532 aO=C(O)C(O)C(=O)[O-] + aNO3 = aO=C(O)C(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00533 aO=C(O)C(O)(O[O])C(=O)[O-] = aO=C(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: DISS #Eo00100 aO=C(O)C(O)(O)C(=O)C(=O)O = aO=C(O)C(O)(O)C(O)(O)C(=O)O DCONST: A: 1.370E+03 B: 5.690E-03 CLASS: AQUA #Ro00534 aO=C(O)C(O)(O)C(=O)C(=O)O + [aHO] = aO=C(O)C(=O)C(O)([O])C(=O)O + [aH2O] TEMP3: A: 2.060E+08 B: 0.0 CLASS: AQUA #Ro00535 aO=C(O)C(O)(O)C(=O)C(=O)O + aNO3 = aO=C(O)C(=O)C(O)([O])C(=O)O + NO3m + Hp TEMP3: A: 6.174E+06 B: 0.0 CLASS: AQUA #Ro00536 aO=C(O)C(=O)C(O)([O])C(=O)O = 0.500 aO=C(O)C(=O)O[O] + 0.500 aO=C(O)C(=O)O + 0.500 aO=C(O)C(=O)C(=O)O + 0.500 aO=[C]O - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00537 aO=C([O-])C(O)(O)C(O)(O)C(=O)[O-] + [aHO] = aO=C([O-])C(O)(O)C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 8.046E+08 B: 0.0 CLASS: AQUA #Ro00538 aO=C([O-])C(O)(O)C(O)(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)(O)C(O)(O)C(=O)[O] + 0.500 aO=C([O-])C(O)(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00539 aO=C([O-])C(O)(O)C(O)([O])C(=O)[O-] = 0.500 aO=C([O-])C(O)(O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(O)(O)C(=O)[O-] + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00540 aO=C([O-])C(O)(O)C(O)(O)C(=O)[O] = aO=C([O-])C(O)(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00541 aO=C([O-])C(O)C(O)(O)C(=O)[O-] + [aHO] = 0.098 aO=C([O-])C(O)(O)C(O)(O[O])C(=O)[O-] + 0.164 aO=C([O-])C(O)(O)C([O])C(=O)[O-] + 0.737 aO=C([O-])C(O)C(O)([O])C(=O)[O-] + [aH2O] - 0.098 aO2 TEMP3: A: 5.730E+08 B: 0.0 CLASS: AQUA #Ro00542 aO=C([O-])C(O)C(O)(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)(O)C(O)C(=O)[O] + 0.500 aO=C([O-])C(O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00543 aO=C([O-])C(O)(O)C(O)(O[O])C(=O)[O-] = aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00544 aO=C([O-])C(O)C(O)([O])C(=O)[O-] = 0.500 aO=C([O-])C(O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(O)C(=O)[O-] + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00545 aO=C([O-])C(O)(O)C(O)C(=O)[O] = aO=C([O-])C(O)(O)C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00546 aO=C([O-])C(O)C(O)(O)C(=O)[O] = aO=C([O-])C(O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00101 aO=C(O)C(=O)C(O)(O)C(=O)[O-] = aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + Hp DCONST: A: 3.324E-02 B: 5.000E+10 CLASS: AQUA #Ro00547 aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + [aHO] = aO=C([O-])C(=O)C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 3.621E+08 B: 0.0 CLASS: AQUA #Ro00548 aO=C([O-])C(O)(O)C(=O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(=O)C(O)(O)C(=O)[O] + 0.500 aO=C([O-])C(O)(O)C(=O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00549 aO=C([O-])C(=O)C(O)([O])C(=O)[O-] = 0.500 aO=C([O-])C(=O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(=O)C(=O)[O-] + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00550 aO=C([O-])C(=O)C(O)(O)C(=O)[O] = aO=C([O-])C(=O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00551 aO=C([O-])C(O)(O)C(=O)C(=O)[O] = aO=C([O-])C(O)(O)C(=O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00552 aO=C([O-])C(O)C(=O)[O-] + [aHO] = 0.329 aO=C([O-])C(O)(O[O])C(=O)[O-] + 0.671 aO=C([O-])C([O])C(=O)[O-] + [aH2O] - 0.329 aO2 TEMP3: A: 4.400E+08 B: 0.0 CLASS: AQUA #Ro00553 aO=C([O-])C(O)C(=O)[O-] + aNO3 = 0.500 aO=C([O-])C(O)C(=O)[O] + 0.500 aO=C([O-])C(O)C(=O)[O] + NO3m TEMP3: A: 7.750E+07 B: 0.0 CLASS: AQUA #Ro00554 aO=C([O-])C(O)(O[O])C(=O)[O-] = aO=C([O-])C(=O)C(=O)[O-] + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA #Ro00555 aO=C([O-])C(O)C(=O)[O] = aO=C([O-])C(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: DISS #Eo00102 aO=C(O)C(=O)C(O)(O)C(=O)[O-] = aO=C(O)C(O)(O)C(=O)C(=O)[O-] DCONST: A: 8.480E+01 B: 5.690E-03 CLASS: DISS #Eo00103 aO=C(O)C(=O)C(O)(O)C(=O)[O-] = aO=C(O)C(O)(O)C(O)(O)C(=O)[O-] DCONST: A: 1.345E+02 B: 5.690E-03 CLASS: AQUA #Ro00556 aO=C(O)C(=O)C(O)(O)C(=O)[O-] + [aHO] = aO=C(O)C(=O)C(O)([O])C(=O)[O-] + [aH2O] TEMP3: A: 3.621E+08 B: 0.0 CLASS: AQUA #Ro00557 aO=C(O)C(=O)C(O)(O)C(=O)[O-] + aNO3 = aO=C(O)C(=O)C(O)(O)C(=O)[O] + NO3m TEMP3: A: 2.500E+07 B: 0.0 CLASS: AQUA #Ro00558 aO=C(O)C(=O)C(O)([O])C(=O)[O-] = 0.500 aO=C(O)C(=O)O[O] + 0.500 aO=C(O)C(=O)[O-] + 0.500 aO=C(O)C(=O)C(=O)O + 0.500 aO=[C][O-] - 0.500 aO2 TEMP3: A: 5.000E+02 B: 0.0 CLASS: AQUA #Ro00559 aO=C(O)C(=O)C(O)(O)C(=O)[O] = aO=C(O)C(=O)C(O)(O)O[O] + aCO2 - aO2 TEMP3: A: 5.000E+02 B: 0.0 #################################### # Organic CAPRAM 3.0i C1 chemistry # #################################### CLASS: DISS aC=O + [aH2O] = aOCO DTEMP: A: 36.0 B: 4030.0 C: 5.1e-3 FACTOR: $aH2O CLASS: HENRY C=O = aC=O TEMP3: A: 2.5 B: 7216.0 CLASS: AQUA HSO3m + aC=O = aOCS(=O)(=O)[O-] TEMP3: A: 790 B: -3293.0 CLASS: AQUA SO3mm + aC=O = aOCS(=O)(=O)[O-] + OHm - [aH2O] TEMP3: A: 2.5e+7 B: -2752.0 CLASS: HENRY CO[O] = aCO[O] TEMP3: A: 310.0 B: 5607.0 CLASS: AQUA aCO[O] + aCO[O] = aOC + aC=O + aO2 TEMP3: A: 7.4e7 B: -2200.0 CLASS: AQUA aCO[O] + aCO[O] = aC[O] + aC[O] + aO2 TEMP3: A: 3.6e7 B: -2200.0 CLASS: AQUA aCO[O] + HSO3m = aCOO + SO3m TEMP3: A: 5.0e5 B: 0.0 CLASS: AQUA FEpp + aCO[O] = FEMO2pp TEMP3: A: 8.6e5 B: 0.0 CLASS: AQUA FEMO2pp + Hp = FEppp + aCOO TEMP3: A: 3e4 B: 0.0 CLASS: AQUA FEMO2pp = FEppp + aCOO + OHm TEMP3: A: 100.0 B: 0.0 CLASS: AQUA aO[C]O + aO2 = aHO2 + aO=CO TEMP3: A: 2e9 B: 0.0 CLASS: DISS aO=CO = Hp + aO=C[O-] DTEMP: A: 1.77e-4 B: 12 C: 5e10 CLASS: HENRY O=CO = aO=CO TEMP3: A: 5.53e3 B: 5630.0 CLASS: AQUA aO=CO + [aHO] = aO=[C]O + [aH2O] TEMP3: A: 1.3e8 B: -1000.0 CLASS: AQUA aO=CO + aNO3 = NO3m + aO=[C]O + Hp TEMP3: A: 3.8e5 B: -3400.0 CLASS: AQUA aO=CO + SO4m = SO4mm + Hp + aO=[C]O TEMP3: A: 2.5e6 B: 0.0 CLASS: AQUA aO=CO + CL2m = 2 CLm + Hp + aO=[C]O TEMP3: A: 8e4 B: -4450.0 CLASS: AQUA aO=CO + BR2m = 2 BRm + Hp + aO=[C]O TEMP3: A: 4.0e3 B: 0.0 CLASS: AQUA FEOpp + aO=CO = FEppp + aO=[C]O + OHm TEMP3: A: 160.0 B: -2680.0 CLASS: AQUA aO=CO[O] + [aH2O] = aO=CO + aHO2 TEMP3: A: 44.32 B: 0.0 FACTOR: $aH2O CLASS: AQUA a[C]O + aO2 = aOCO[O] TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aO=[C]O + aO2 = aCO2 + aHO2 TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aO=[C][O-] + aO2 = aCO2 + O2m TEMP3: A: 4e9 B: 0.0 CLASS: AQUA aOCO + [aHO] = aO[C]O + [aH2O] TEMP3: A: 1.0e9 B: -1020.0 CLASS: AQUA aOCO + aNO3 = NO3m + Hp + aO[C]O TEMP3: A: 1.0e6 B: -4500.0 CLASS: AQUA aOCO + SO4m = SO4mm + Hp + aO[C]O TEMP3: A: 1.4e7 B: -1300.0 CLASS: AQUA aOCO + CL2m = 2 CLm + Hp + aO[C]O TEMP3: A: 3.6e4 B: -4330.0 CLASS: AQUA aOCO + BR2m = 2 BRm + Hp + aO[C]O TEMP3: A: 3.0e3 B: 0.0 CLASS: AQUA aOCO + CO3m = CO3mm + Hp + aO[C]O TEMP3: A: 1.3e4 B: 0.0 CLASS: AQUA FEOpp + aOCO = FEppp + OHm + aO[C]O TEMP3: A: 400.0 B: -5352.0 CLASS: AQUA aOCS(=O)(=O)[O-] + [aHO] = aO[C]S(=O)(=O)[O-] + [aH2O] TEMP3: A: 3.0e8 B: 0.0 CLASS: AQUA aOCS(=O)(=O)[O-] + aNO3 = aOCS(=O)(=O)O + NO3m TEMP3: A: 4.2e6 B: 0.0 CLASS: AQUA aOCS(=O)(=O)[O-] + SO4m = aOCS(=O)(=O)O + SO4mm TEMP3: A: 1.3e6 B: 0.0 CLASS: AQUA aOCS(=O)(=O)[O-] + CL2m = 2 CLm + aOCS(=O)(=O)O TEMP3: A: 5.0e5 B: 0.0 CLASS: AQUA aOCS(=O)(=O)[O-] + BR2m = 2 BRm + aOCS(=O)(=O)O TEMP3: A: 5.0e4 B: 0.0 CLASS: AQUA aOCS(=O)(=O)[O-] = HSO3m + aC=O TEMP3: A: 1.197e-7 B: -5831.0 CLASS: AQUA aOCS(=O)(=O)[O-] = aC=O + SO3mm + Hp TEMP3: A: 3.79e-3 B: -5290.0 CLASS: AQUA aC[O] + aO2 = aC=O + aHO2 TEMP3: A: 1.2e6 B: 0.0 CLASS: AQUA aC[O] = a[C]O TEMP3: A: 1e6 B: 0.0 CLASS: HENRY COO = aCOO TEMP3: A: 310.0 B: 5607.0 CLASS: AQUA aCOO = aC[O] + [aHO] PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aCOO + [aHO] = aCO[O] + [aH2O] TEMP3: A: 2.4e7 B: -1680.0 CLASS: AQUA aCOO + [aHO] = aHO2 + aO=CO TEMP3: A: 6e6 B: -1680.0 CLASS: AQUA aNO3 + aCOO = NO3m + Hp + aCO[O] TEMP3: A: 4.9e6 B: -2000.0 CLASS: AQUA SO4m + aCOO = SO4mm + Hp + aCO[O] TEMP3: A: 1.7e7 B: 0.0 CLASS: AQUA CL2m + aCOO = 2 CLm + aCO[O] + Hp TEMP3: A: 5e4 B: -3340.0 CLASS: AQUA BR2m + aCOO = 2 BRm + Hp + aCO[O] TEMP3: A: 1.0e5 B: 0.0 CLASS: AQUA CO3m + aCOO = aO=C(O)[O-] + aCO[O] TEMP3: A: 4.3e5 B: 0.0 CLASS: AQUA HSO3m + aCOO + Hp = SO4mm + aOC + 2 Hp TEMP3: A: 1.7e7 B: -3800.0 CLASS: HENRY OC = aOC TEMP3: A: 2.2e2 B: 5390.0 CLASS: AQUA aOC + [aHO] = a[C]O + [aH2O] TEMP3: A: 1.0e9 B: -580.0 CLASS: AQUA aOC + SO4m = SO4mm + Hp + a[C]O TEMP3: A: 9.0e6 B: -2190.0 CLASS: AQUA aOC + aNO3 = NO3m + Hp + a[C]O TEMP3: A: 5.4e5 B: -4300.0 CLASS: AQUA aOC + CL2m = 2 CLm + Hp + a[C]O TEMP3: A: 5.1e4 B: -5533 CLASS: AQUA aOC + BR2m = 2 BRm + Hp + a[C]O TEMP3: A: 1e3 B: 0.0 CLASS: AQUA aOC + CO3m = CO3mm + Hp + a[C]O TEMP3: A: 2.6e3 B: 0.0 CLASS: AQUA aO=C[O-] + [aHO] = aO=[C]O + OHm TEMP3: A: 3.2e9 B: -1000.0 CLASS: AQUA aO=C[O-] + aNO3 = NO3m + aO=[C]O TEMP3: A: 5.1e7 B: -2200.0 CLASS: AQUA aO=C[O-] + SO4m = SO4mm + aO=[C]O TEMP3: A: 2.1e7 B: 0.0 CLASS: AQUA aO=C[O-] + CL2m = 2 CLm + aO=[C]O TEMP3: A: 1.3e6 B: 0.0 CLASS: AQUA aO=C[O-] + BR2m = 2 BRm + aO=[C]O TEMP3: A: 4.9e3 B: 0.0 CLASS: AQUA aO=C[O-] + CO3m = CO3mm + aO=[C]O TEMP3: A: 1.4e5 B: -3300.0 CLASS: AQUA FEOpp + aO=C[O-] = FEppp + aO=[C]O + 2 OHm - [aH2O] TEMP3: A: 3e5 B: 0.0 CLASS: AQUA aOCO[O] + OHm = aC=O + O2m + [aH2O] TEMP3: A: 1.65e10 B: 0.0 CLASS: AQUA aOCO[O] + aOCO[O] = aOC + 2 aO2 + aC=O TEMP3: A: 1.05e9 B: 0.0 CLASS: DISS aO[C]S(=O)(=O)[O-] = a[O-][C]S(=O)(=O)[O-] + Hp DCONST: A: 1.34e-6 B: 4.4e10 CLASS: AQUA aO[C]S(=O)(=O)[O-] + aO2 = a[O-]S(=O)(=O)C(O)O[O] TEMP3: A: 2.6e9 B: 0.0 CLASS: AQUA aOCS(=O)(=O)O = aSO3 + a[C]O TEMP3: A: 1e5 B: 0.0 CLASS: AQUA a[O-][C]S(=O)(=O)[O-] + aO2 = aO=CS(=O)(=O)[O-] + O2m TEMP3: A: 1.6e9 B: 0.0 CLASS: AQUA a[O-]S(=O)(=O)C(O)O[O] = aHO2 + aO=CS(=O)(=O)[O-] TEMP3: A: 1.7e4 B: 0.0 CLASS: AQUA a[O-]S(=O)(=O)C(O)O[O] = aO=CO[O] + HSO3m TEMP3: A: 7.0e3 B: 0.0 CLASS: AQUA aO=CS(=O)(=O)[O-] + [aH2O] = HSO3m + aO=CO TEMP3: A: 1.26e-2 B: 0.0 FACTOR: $aH2O ################################### # Inorganic CAPRAM 3.0i chemistry # ################################### COMMENT Inorganic photolysis processes CAPRAM 3.0m CLASS: AQUA FEOHpp = FEpp + [aHO] PHOTMCM: I: 4.764e-02 M: 0.829 N: 0.291 CLASS: AQUA FEOH2p = FEpp + [aHO] + OHm PHOTMCM: I: 1.343e-02 M: 0.855 N: 0.300 CLASS: AQUA NO3m = aNO2 + [aHO] + OHm PHOTMCM: I: 6.109e-7 M: 1.076 N: 0.409 CLASS: AQUA NO2m = aNO + [aHO] + OHm PHOTMCM: I: 7.245e-05 M: 0.480 N: 0.303 CLASS: AQUA aHONO = aNO + [aHO] PHOTMCM: I: 2.999e-04 M: 0.439 N: 0.308 CLASS: AQUA FEppp = FEpp + [aHO] + Hp PHOTMCM: I: 1.224e-05 M: 1.467 N: 0.248 CLASS: AQUA FESO4p = FEpp + SO4m PHOTMCM: I: 8.215e-05 M: 0.885 N: 0.313 CLASS: AQUA aH2O2 = [aHO] + [aHO] PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aNO3 = aNO + aO2 PHOTMCM: I: 2.584e-3 M: 0.072 N: 0.196 CLASS: AQUA aNO3 = aNO2 + aO3PX PHOTMCM: I: 2.325e-02 M: 0.072 N: 0.196 CLASS: AQUA aO3 = aO2 + 2 [aHO] - [H2O] PHOTMCM: I: 3.652e-04 M: 0.515 N: 0.044 COMMENT Carbon dioxide/carbonate chemistry CLASS: DISS aCO2 = aO=C(O)[O-] + Hp DTEMP: A: 4.3e-7 B: -913 C: 5.6e4 CLASS: DISS aO=C(O)[O-] = CO3mm + Hp DTEMP: A: 4.7e-11 B: -1820.0 C: 5.0e10 CLASS: AQUA aO=C(O)[O-] + [aHO] = CO3m + [aH2O] TEMP3: A: 1.7e7 B: -1900.0 CLASS: AQUA aO=C(O)[O-] + aNO3 = NO3m + CO3m + Hp TEMP3: A: 4.1e7 B: 0.0 CLASS: AQUA aO=C(O)[O-] + SO4m = SO4mm + CO3m + Hp TEMP3: A: 2.8e6 B: -2090.0 CLASS: AQUA aO=C(O)[O-] + CL2m = 2 CLm + CO3m + Hp TEMP3: A: 2.7e6 B: 0.0 CLASS: AQUA aO=C(O)[O-] + BR2m = 2 BRm + CO3m + Hp TEMP3: A: 1.1e5 B: 0.0 COMMENT Irreversible reactions CAPRAM 2.4 CLASS: AQUA aO3PX + aO2 = aO3 TEMP3: A: 4e9 B: 0.0 CLASS: AQUA aH2O2 + FEpp = FEppp + [aHO] + OHm TEMP3: A: 50.0 B: 0.0 CLASS: AQUA MNOHpp + aH2O2 = MNO2p + Hp + [aH2O] TEMP3: A: 2800.0 B: 0.0 CLASS: AQUA MNpppp + aH2O2 = MNpp + 2 Hp + aO2 TEMP3: A: 1e6 B: 0.0 CLASS: AQUA aH2O2 + CUp = CUpp + [aHO] + OHm TEMP3: A: 7.0e3 B: 0.0 CLASS: AQUA MNppp + aH2O2 = aHO2 + Hp + MNpp TEMP3: A: 7.3e4 B: 0.0 CLASS: AQUA O2m + FEppp = FEpp + aO2 TEMP3: A: 1.5e8 B: 0.0 CLASS: AQUA aHO2 + FEOHpp = FEpp + aO2 + [aH2O] TEMP3: A: 1.3e5 B: 0.0 CLASS: AQUA O2m + FEOHpp = FEpp + aO2 + OHm TEMP3: A: 1.5e8 B: 0.0 CLASS: AQUA O2m + FEOH2p = FEpp + aO2 + OHm + OHm TEMP3: A: 1.5e8 B: 0.0 CLASS: AQUA O2m + FEpp = FEppp + aH2O2 + 2 OHm - 2 [aH2O] TEMP3: A: 1.0e7 B: 0.0 CLASS: AQUA aHO2 + FEpp = FEppp + aH2O2 + OHm - [aH2O] TEMP3: A: 1.2e6 B: -5050.0 CLASS: AQUA [aHO] + FEpp = FEOHpp TEMP3: A: 4.3e8 B: -1100.0 CLASS: AQUA MNO2p + aHO2 = MNpp + aH2O2 + aO2 + OHm - [aH2O] TEMP3: A: 1.0e7 B: 0.0 CLASS: AQUA [aHO] + MNpp = MNppp + OHm TEMP3: A: 2e7 B: 0.0 CLASS: AQUA O2m + CUp = CUpp + aH2O2 + 2 OHm - 2 [aH2O] TEMP3: A: 1e10 B: 0.0 CLASS: AQUA aHO2 + CUp = CUpp + aH2O2 + OHm - [aH2O] TEMP3: A: 2.3e9 B: 0.0 CLASS: AQUA [aHO] + CUp = OHm + CUpp TEMP3: A: 3.0e9 B: 0.0 CLASS: AQUA aHO2 + CUpp = CUp + aO2 + Hp TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA O2m + CUpp = CUp + aO2 TEMP3: A: 8.0e9 B: 0.0 CLASS: AQUA FEppp + CUp = FEpp + CUpp TEMP3: A: 1.3e7 B: 0.0 CLASS: AQUA FEOHpp + CUp = FEpp + CUpp + OHm TEMP3: A: 1.3e7 B: 0.0 CLASS: AQUA FEOH2p + CUp = FEpp + CUpp + OHm + OHm TEMP3: A: 1.3e7 B: 0.0 CLASS: AQUA FEpp + MNppp = FEppp + MNpp TEMP3: A: 1.6e4 B: 0.0 CLASS: AQUA aO3 + O2m = O3m + aO2 TEMP3: A: 1.5e9 B: -2200.0 CLASS: AQUA aHO3 = [aHO] + aO2 TEMP3: A: 330.0 B: -4500.0 CLASS: AQUA aHO2 + aHO2 = aH2O2 + aO2 TEMP3: A: 4.15e5 B: -2720.0 CLASS: AQUA aHO2 + O2m = aH2O2 + aO2 + OHm - [aH2O] TEMP3: A: 4.85e7 B: -1060.0 CLASS: AQUA aHO2 + [aHO] = aO2 + [aH2O] TEMP3: A: 1.0e10 B: 0.0 CLASS: AQUA O2m + [aHO] = OHm + aO2 TEMP3: A: 1.1e10 B: -2120.0 CLASS: AQUA aH2O2 + [aHO] = aHO2 + [aH2O] TEMP3: A: 3.0e7 B: -1680.0 CLASS: AQUA HSO3m + [aHO] = SO3m + [aH2O] TEMP3: A: 2.7e9 B: 0.0 CLASS: AQUA SO3mm + [aHO] = SO3m + OHm TEMP3: A: 4.6e9 B: 0.0 CLASS: AQUA MNO2p + MNO2p = MNpp + MNpp + aH2O2 + 2 OHm - 2 [aH2O] TEMP3: A: 6.0e6 B: 0.0 CLASS: AQUA CUp + aO2 = CUpp + O2m TEMP3: A: 4.6e5 B: 0.0 CLASS: AQUA FEpp + aO3 = FEOpp + aO2 TEMP3: A: 8.2e5 B: -4690.0 CLASS: AQUA FEOpp + aH2O2 = FEppp + aHO2 + OHm TEMP3: A: 9500.0 B: -2766.0 CLASS: AQUA FEOpp + [aH2O] = FEppp + [aHO] + OHm TEMP3: A: 2.34e-4 B: -4089.0 FACTOR: $aH2O CLASS: AQUA FEOpp + aHO2 = FEppp + aO2 + OHm TEMP3: A: 2e6 B: 0.0 CLASS: AQUA FEOpp + [aHO] = FEppp + aH2O2 + OHm - [aH2O] TEMP3: A: 1e7 B: 0.0 CLASS: AQUA FEOpp + aHONO = FEppp + aNO2 + OHm TEMP3: A: 1.1e4 B: -4150.0 CLASS: AQUA FEOpp + HSO3m = FEppp + SO3m + OHm TEMP3: A: 2.5e5 B: 0.0 CLASS: AQUA FEOpp + CLm = FEppp + CLOHm + OHm - [aH2O] TEMP3: A: 100.0 B: 0.0 CLASS: AQUA FEOpp + MNpp = MNppp + FEppp + 2 OHm - [aH2O] TEMP3: A: 1e4 B: -2562.0 CLASS: AQUA FEOpp + NO2m = FEppp + aNO2 + 2 OHm - [aH2O] TEMP3: A: 1e5 B: 0.0 CLASS: AQUA FEOpp + FEpp = 2 FEppp + 2 OHm TEMP3: A: 7.2e4 B: -842.0 CLASS: AQUA FEOpp + FEpp = FEOH2FEpppp - [aH2O] TEMP3: A: 1.8e4 B: -5052.0 CLASS: AQUA FEOH2FEpppp = 2 FEppp + 2 OHm TEMP3: A: 0.49 B: -8780.0 CLASS: AQUA FEOH2FEpppp + Hp = 2 FEppp + OHm + [aH2O] TEMP3: A: 1.95 B: -5653.0 CLASS: AQUA MNOpp + MNpp = MNppp + MNppp + 2 OHm - [aH2O] TEMP3: A: 1e5 B: 0.0 CLASS: AQUA MNpp + aO3 = MNOpp + aO2 TEMP3: A: 1.65e3 B: 0.0 CLASS: AQUA CUp + aO3 = CUpp + [aHO] + aO2 + OHm + [aH2O] TEMP3: A: 3e7 B: 0.0 CLASS: AQUA aN2O5 = NO2p + NO3m TEMP3: A: 1e9 B: 0.0 CLASS: AQUA NO2p + [aH2O] = NO3m + 2 Hp TEMP3: A: 8.9e7 B: 0.0 FACTOR: $aH2O CLASS: AQUA aNO3 + OHm = NO3m + [aHO] TEMP3: A: 9.4e7 B: -2700.0 CLASS: AQUA aNO3 + FEpp = NO3m + FEppp TEMP3: A: 8e6 B: 0.0 CLASS: AQUA aNO3 + MNpp = NO3m + MNppp TEMP3: A: 1.1e6 B: 0.0 CLASS: AQUA aNO3 + aH2O2 = NO3m + Hp + aHO2 TEMP3: A: 4.9e6 B: -2000.0 CLASS: AQUA aNO3 + aHO2 = NO3m + Hp + aO2 TEMP3: A: 3.0e9 B: 0.0 CLASS: AQUA aNO3 + O2m = NO3m + aO2 TEMP3: A: 3.0e9 B: 0.0 CLASS: AQUA aNO3 + HSO3m = NO3m + Hp + SO3m TEMP3: A: 1.3e9 B: -2000.0 CLASS: AQUA aNO3 + SO3mm = NO3m + SO3m TEMP3: A: 3.0e8 B: 0.0 CLASS: AQUA aNO3 + HSO4m = NO3m + Hp + SO4m TEMP3: A: 2.6e5 B: 0.0 CLASS: AQUA aNO3 + SO4mm = NO3m + SO4m TEMP3: A: 1e5 B: 0.0 CLASS: AQUA aNO2 + [aHO] = aHOONO TEMP3: A: 1.2e10 B: 0.0 CLASS: AQUA aNO2 + O2m = NO2m + aO2 TEMP3: A: 1e8 B: 0.0 CLASS: AQUA aNO2 + aNO2 = aHONO + NO3m + Hp - [aH2O] TEMP3: A: 8.4e7 B: 2900.0 CLASS: AQUA NO4m = NO2m + aO2 TEMP3: A: 4.5e-2 B: 0.0 CLASS: AQUA NO2m + [aHO] = aNO2 + OHm TEMP3: A: 9.1e9 B: 0.0 CLASS: AQUA NO2m + SO4m = aNO2 + SO4mm TEMP3: A: 7.2e8 B: 0.0 CLASS: AQUA NO2m + aNO3 = aNO2 + NO3m TEMP3: A: 1.4e9 B: 0.0 CLASS: AQUA NO2m + CL2m = 2 CLm + aNO2 TEMP3: A: 6.0e7 B: 0.0 CLASS: AQUA NO2m + BR2m = 2 BRm + aNO2 TEMP3: A: 1.2e7 B: -1720.0 CLASS: AQUA NO2m + CO3m = CO3mm + aNO2 TEMP3: A: 6.6e5 B: -850.0 CLASS: AQUA NO2m + aO3 = NO3m + aO2 TEMP3: A: 5.0e5 B: -6900.0 CLASS: AQUA aHONO + [aHO] = aNO2 + [aH2O] TEMP3: A: 1.1e10 B: 0.0 CLASS: AQUA aHNO4 + HSO3m = HSO4m + Hp + NO3m TEMP3: A: 3.3e5 B: 0.0 CLASS: AQUA NO2p + CLm = aCLNO2 TEMP3: A: 1e10 B: 0.0 CLASS: AQUA NO2p + BRm = aBRNO2 TEMP3: A: 1e10 B: 0.0 CLASS: AQUA aCLNO2 + BRm = NO2m + aBRCL TEMP3: A: 5e6 B: 0.0 CLASS: AQUA aBRNO2 + BRm = aBR2 + NO2m TEMP3: A: 2.55e4 B: 0.0 CLASS: AQUA aBRNO2 + CLm = NO2m + aBRCL TEMP3: A: 10.0 B: 0.0 CLASS: AQUA aSO3 + [aH2O] = SO4mm + 2 Hp TEMP3: A: 1e10 B: 0.0 FACTOR: $aH2O CLASS: AQUA HSO3m + aH2O2 + Hp = SO4mm + 2 Hp + [aH2O] TEMP3: A: 7.2e7 B: -4000.0 CLASS: AQUA aSO2 + aO3 = HSO4m + aO2 + Hp - [aH2O] TEMP3: A: 2.4e4 B: 0.0 CLASS: AQUA HSO3m + aO3 = SO4mm + Hp + aO2 TEMP3: A: 3.7e5 B: -5530.0 CLASS: AQUA SO3mm + aO3 = SO4mm + aO2 TEMP3: A: 1.5e9 B: -5280.0 CLASS: AQUA HSO3m + FEOHpp = SO3m + FEpp + [aH2O] TEMP3: A: 3.0e1 B: 0.0 CLASS: AQUA SO5m + FEpp = HSO5m + FEOHpp - [aH2O] TEMP3: A: 2.65e7 B: -5809.0 CLASS: AQUA HSO5m + FEpp = SO4m + FEOHpp TEMP3: A: 3.0e4 B: 0.0 CLASS: AQUA HSO5m + MNpp = SO4m + MNppp + OHm TEMP3: A: 3e4 B: 0.0 CLASS: AQUA SO5m + MNpp = MNppp + HSO5m + OHm - [aH2O] TEMP3: A: 1e10 B: 0.0 CLASS: AQUA FEpp + SO4m = FEOHpp + SO4mm + Hp - [aH2O] TEMP3: A: 4.6e9 B: 2165.0 CLASS: AQUA FEpp + S2O8mm = FEppp + SO4mm + SO4m TEMP3: A: 1.7e1 B: 0.0 CLASS: AQUA SO5m + SO5m = S2O8mm + aO2 TEMP3: A: 4.8e7 B: -2600.0 CLASS: AQUA SO5m + SO5m = SO4m + SO4m + aO2 TEMP3: A: 2.2e8 B: -2600.0 CLASS: AQUA SO5m + aHO2 = SO5O2Hm TEMP3: A: 1.7e9 B: 0.0 CLASS: AQUA SO5m + O2m = HSO5m + aO2 + OHm - [aH2O] TEMP3: A: 2.34e8 B: 0.0 CLASS: AQUA SO5O2Hm + HSO3m = 2 SO4mm + 2 Hp TEMP3: A: 3e5 B: 0.0 CLASS: AQUA SO5O2mm + HSO3m = 2 SO4mm + Hp TEMP3: A: 5.2e6 B: 0.0 CLASS: AQUA SO5O2mm = HSO5m + aO2 + OHm - [aH2O] TEMP3: A: 1.2e3 B: 0.0 CLASS: AQUA SO3m + aO2 = SO5m TEMP3: A: 2.5e9 B: 0.0 CLASS: AQUA SO5m + HSO3m = HSO5m + SO3m TEMP3: A: 8.6e3 B: 0.0 CLASS: AQUA SO5m + HSO3m = SO4mm + SO4m + Hp TEMP3: A: 3.6e2 B: 0.0 CLASS: AQUA SO5m + SO3mm = HSO5m + SO3m + OHm - [aH2O] TEMP3: A: 2.13e5 B: 0.0 CLASS: AQUA SO5m + SO3mm = SO4m + SO4mm TEMP3: A: 5.5e5 B: 0.0 CLASS: AQUA [aHO] + HSO4m = SO4m + [aH2O] TEMP3: A: 3.5e5 B: 0.0 CLASS: AQUA SO4m + SO4m = S2O8mm TEMP3: A: 6.1e8 B: -840.0 CLASS: AQUA SO4m + HSO3m = SO4mm + SO3m + Hp TEMP3: A: 5.8e8 B: 0.0 CLASS: AQUA SO4m + SO3mm = SO4mm + SO3m TEMP3: A: 3.4e8 B: -1200.0 CLASS: AQUA SO4m + MNpp = SO4mm + MNppp TEMP3: A: 1.4e7 B: -4089.0 CLASS: AQUA SO4m + CUp = SO4mm + CUpp TEMP3: A: 3.0e8 B: 0.0 CLASS: AQUA SO4m + aH2O2 = SO4mm + Hp + aHO2 TEMP3: A: 1.7e7 B: 0.0 CLASS: AQUA SO4m + aHO2 = SO4mm + Hp + aO2 TEMP3: A: 3.5e9 B: 0.0 CLASS: AQUA SO4m + O2m = SO4mm + aO2 TEMP3: A: 3.5e9 B: 0.0 CLASS: AQUA SO4m + NO3m = SO4mm + aNO3 TEMP3: A: 5.0e4 B: 0.0 CLASS: AQUA SO4m + OHm = SO4mm + [aHO] TEMP3: A: 1.4e7 B: 0.0 CLASS: AQUA SO4m + [aH2O] = SO4mm + [aHO] + Hp TEMP3: A: 11.0 B: -1110.0 FACTOR: $aH2O CLASS: AQUA HSO5m + HSO3m + Hp = 2 SO4mm + 3 Hp TEMP3: A: 7.14e6 B: 0.0 CLASS: AQUA HSO5m + SO3mm + Hp = 2 SO4mm + 2 Hp TEMP3: A: 7.14e6 B: 0.0 CLASS: AQUA HSO5m + [aHO] = SO5m + [aH2O] TEMP3: A: 1.7e7 B: 0.0 CLASS: AQUA [aHO] + SO4m = HSO5m TEMP3: A: 1.0e10 B: 0.0 CLASS: AQUA MNHSO3p + MNppp = 2 MNpp + SO3m + Hp TEMP3: A: 1.3e6 B: 0.0 CLASS: AQUA CL2m + CL2m = aCL2 + 2 CLm TEMP3: A: 1.8e9 B: 0.0 CLASS: AQUA CL2m + FEpp = 2 CLm + FEppp TEMP3: A: 1.0e7 B: -3030.0 CLASS: AQUA CL2m + FEpp = FECLpp + CLm TEMP3: A: 4e6 B: -3490.0 CLASS: AQUA CL2m + MNpp = MNCL2p TEMP3: A: 2e7 B: -4090.0 CLASS: AQUA MNCL2p = MNpp + CL2m TEMP3: A: 3e5 B: 0.0 CLASS: AQUA MNCL2p = MNppp + CLm + CLm TEMP3: A: 2.1e5 B: 0.0 CLASS: AQUA CL2m + CUp = 2 CLm + CUpp TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA CL2m + aH2O2 = 2 CLm + Hp + aHO2 TEMP3: A: 5e4 B: -3340.0 CLASS: AQUA CL2m + OHm = 2 CLm + [aHO] TEMP3: A: 4.0e6 B: 0.0 CLASS: AQUA CL2m + aHO2 = 2 CLm + Hp + aO2 TEMP3: A: 1.3e10 B: 0.0 CLASS: AQUA CL2m + O2m = 2 CLm + aO2 TEMP3: A: 6.0e9 B: 0.0 CLASS: AQUA CL2m + HSO3m = 2 CLm + Hp + SO3m TEMP3: A: 1.7e8 B: -400.0 CLASS: AQUA CL2m + SO3mm = 2 CLm + SO3m TEMP3: A: 6.2e7 B: 0.0 CLASS: AQUA CL2m + [aH2O] = Hp + CLm + CLOHm TEMP3: A: 23.4 B: 0.0 FACTOR: $aH2O CLASS: AQUA BRm + SO4m = SO4mm + aBR TEMP3: A: 2.1e9 B: 0.0 CLASS: AQUA BRm + aNO3 = NO3m + aBR TEMP3: A: 3.8e9 B: 0.0 CLASS: AQUA BR2m + BR2m = aBR2 + 2 BRm TEMP3: A: 1.7e9 B: 0.0 CLASS: AQUA BR2m + FEpp = 2 BRm + FEppp TEMP3: A: 3.6e6 B: -3330.0 CLASS: AQUA BR2m + MNpp = MNBR2p TEMP3: A: 6.3e6 B: -4330.0 CLASS: AQUA MNBR2p = MNpp + BR2m TEMP3: A: 3e5 B: 0.0 CLASS: AQUA MNBR2p = MNppp + BRm + BRm TEMP3: A: 2.2e5 B: 0.0 CLASS: AQUA BR2m + CUp = 2 BRm + CUpp TEMP3: A: 3.6e6 B: 0.0 CLASS: AQUA BR2m + aH2O2 = 2 BRm + Hp + aHO2 TEMP3: A: 1.0e5 B: 0.0 CLASS: AQUA BR2m + OHm = 2 BRm + [aHO] TEMP3: A: 1.1e4 B: 0.0 CLASS: AQUA BR2m + aHO2 = 2 BRm + aO2 + Hp TEMP3: A: 4.4e9 B: 0.0 CLASS: AQUA BR2m + O2m = 2 BRm + aO2 TEMP3: A: 1.7e8 B: 0.0 CLASS: AQUA BR2m + HSO3m = 2 BRm + Hp + SO3m TEMP3: A: 5.0e7 B: -780.0 CLASS: AQUA BR2m + SO3mm = 2 BRm + SO3m TEMP3: A: 3.3e7 B: -650.0 CLASS: AQUA CO3mm + [aHO] = OHm + CO3m TEMP3: A: 3.9e8 B: -2840.0 CLASS: AQUA CO3mm + SO4m = SO4mm + CO3m TEMP3: A: 4.1e6 B: 0.0 CLASS: AQUA CO3mm + aNO3 = NO3m + CO3m TEMP3: A: 4.1e7 B: 0.0 CLASS: AQUA CO3mm + CL2m = 2 CLm + CO3m TEMP3: A: 2.7e6 B: 0.0 CLASS: AQUA CO3m + CO3m = 2 O2m + 2 aCO2 - aO2 TEMP3: A: 2.2e6 B: 0.0 CLASS: AQUA CO3m + FEpp = FEppp + CO3mm TEMP3: A: 2.0e7 B: 0.0 CLASS: AQUA CO3m + MNpp = MNppp + CO3mm TEMP3: A: 1.5e7 B: 0.0 CLASS: AQUA CO3m + CUp = CUpp + CO3mm TEMP3: A: 2.0e7 B: 0.0 CLASS: AQUA CO3m + aH2O2 = aO=C(O)[O-] + aHO2 TEMP3: A: 4.3e5 B: 0.0 CLASS: AQUA CO3m + aHO2 = aO=C(O)[O-] + aO2 TEMP3: A: 6.5e8 B: 0.0 CLASS: AQUA CO3m + O2m = CO3mm + aO2 TEMP3: A: 6.5e8 B: 0.0 CLASS: AQUA CO3m + HSO3m = aO=C(O)[O-] + SO3m TEMP3: A: 1.0e7 B: 0.0 CLASS: AQUA CO3m + SO3mm = CO3mm + SO3m TEMP3: A: 5.0e6 B: -470.0 CLASS: AQUA CO3m + aNO2 = aCO2 + NO3m TEMP3: A: 1e9 B: 0.0 CLASS: AQUA CO3m + aO3 = aCO2 + aO2 + O2m TEMP3: A: 1e5 B: 0.0 CLASS: AQUA [aHO] + aO3 = aO2 + aHO2 TEMP3: A: 1e8 B: 0.0 COMMENT Equilibrium reactions CLASS: DISS [aH2O] = OHm + Hp DTEMP: A: 1.8e-16 B: -6800.0 C: 1.3e11 CLASS: DISS aCO2 = aO=C(O)[O-] + Hp DTEMP: A: 4.3e-7 B: -913 C: 5.6e4 CLASS: DISS aO=C(O)[O-] = CO3mm + Hp DTEMP: A: 4.7e-11 B: -1820.0 C: 5.0e10 CLASS: DISS aHCL = CLm + Hp DTEMP: A: 1.72e+6 B: 6890.0 C: 2.9e5 CLASS: DISS aNH3 = NH4p + OHm - [aH2O] DTEMP: A: 3.17e-7 B: -560.0 C: 3.4e10 CLASS: DISS aHO2 = O2m + Hp DCONST: A: 1.6e-5 B: 5.0e10 CLASS: DISS aHNO3 = NO3m + Hp DTEMP: A: 22.0 B: 1800.0 C: 5.0e10 CLASS: DISS aHONO = NO2m + Hp DTEMP: A: 5.3e-4 B: -1760.0 C: 5.0e10 CLASS: DISS aHNO4 = NO4m + Hp DCONST: A: 1.0e-5 B: 5.0e10 CLASS: DISS aNO2 + aHO2 = aHNO4 DCONST: A: 2.2e9 B: 4.6e-3 CLASS: DISS aSO2 = HSO3m + Hp - [aH2O] DTEMP: A: 3.13e-4 B: 1940.0 C: 2.0e8 CLASS: DISS HSO3m = SO3mm + Hp DTEMP: A: 6.22e-8 B: 1960.0 C: 5.0e10 CLASS: DISS aSULF = HSO4m + Hp DCONST: A: 1000.0 B: 5e10 CLASS: DISS HSO4m = Hp + SO4mm DTEMP: A: 1.02e-2 B: 2700.0 C: 1e11 CLASS: DISS FEppp = FEOHpp + Hp - [aH2O] DCONST: A: 1.1e-4 B: 4.3e8 CLASS: DISS FEOHpp = FEOH2p + Hp - [aH2O] DCONST: A: 1.4e-7 B: 8.0e9 CLASS: DISS FESO4p = FEppp + SO4mm DCONST: A: 1.8e-2 B: 1.8e5 CLASS: DISS aCL + CLm = CL2m DCONST: A: 1.4e5 B: 6e4 CLASS: DISS aBR + BRm = BR2m DCONST: A: 6.32e5 B: 1.9e4 CLASS: DISS CLm + [aHO] = CLOHm DCONST: A: 0.7 B: 6.1e9 CLASS: DISS CLOHm + Hp = aCL - [aH2O] DCONST: A: 5.1e6 B: 4100.0 CLASS: DISS CLOHm + CLm = CL2m + OHm DCONST: A: 2.2e-4 B: 4.5e7 CLASS: DISS aCL2 = Hp + CLm + aHOCL - [aH2O] DTEMP2: A: 1.9e-5 B: -4500.0 C: 2.1e4 D: -3500.0 CLASS: DISS aBR2 = Hp + BRm + aHOBR - [aH2O] DTEMP: A: 1.06e-10 B: -7500.0 C: 1.6e10 CLASS: DISS BRm + [aHO] = BROHm DCONST: A: 333.0 B: 3.3e7 CLASS: DISS aBR + OHm = BROHm DCONST: A: 3.1e3 B: 4.2e6 CLASS: DISS BROHm + Hp = aBR - [aH2O] DCONST: A: 1.8e12 B: 2.45e-2 CLASS: DISS BROHm + BRm = BR2m + OHm DCONST: A: 70.0 B: 2.7e6 CLASS: DISS MNppp = MNOHpp + Hp - [aH2O] DCONST: A: 0.93 B: 2e10 CLASS: DISS O2m + MNpp = MNO2p DCONST: A: 2.3e4 B: 6500.0 CLASS: DISS aHO2 + MNpp = MNO2p + Hp DCONST: A: 0.17 B: 6.5e6 CLASS: DISS MNppp + MNppp = MNpp + MNpppp DCONST: A: 1e-3 B: 1e10 CLASS: DISS MNOHpp = MNOH2p + Hp - [aH2O] DCONST: A: 1e-5 B: 2e10 CLASS: DISS MNpp + HSO3m = MNHSO3p DCONST: A: 3e4 B: 1.033e3 CLASS: DISS aHO3 = Hp + O3m DCONST: A: 6.3e-9 B: 5.2e+10 CLASS: DISS aHOONO = OONOm + Hp DCONST: A: 1e-6 B: 5e10 CLASS: DISS SO5O2Hm = Hp + SO5O2mm DCONST: A: 1.5e-5 B: 5e10 CLASS: DISS SO4m + CLm = SO4mm + aCL DCONST: A: 1.2 B: 2.1e8 CLASS: DISS aNO3 + CLm = NO3m + aCL DTEMP: A: 3.4 B: -4300.0 C: 1e8 CLASS: DISS CLm + FEppp = FECLpp DCONST: A: 1.39 B: 2160.0 CLASS: DISS CUpp + [aHO] = CUOHpp DCONST: A: 1.17e4 B: 3e4 # =================== phase transfer ====================== CLASS: HENRY CO2 = aCO2 TEMP3: A: 3.1e-2 B: 2423.0 CLASS: HENRY O3 = aO3 TEMP3: A: 1.14e-2 B: 2300.0 CLASS: HENRY HO2 = aHO2 TEMP3: A: 9.0e3 B: 0.0 CLASS: HENRY H2O2 = aH2O2 TEMP3: A: 1.02e5 B: 6340.0 CLASS: HENRY NO2 = aNO2 TEMP3: A: 1.2e-2 B: 1263.0 CLASS: HENRY HONO = aHONO TEMP3: A: 49.0 B: 4880.0 CLASS: HENRY HNO3 = aHNO3 TEMP3: A: 2.1e5 B: 8700.0 CLASS: HENRY NO3 = aNO3 TEMP3: A: 6.0e-1 B: 0.0 CLASS: HENRY N2O5 = aN2O5 TEMP3: A: 1.4e0 B: 0.0 CLASS: HENRY NH3 = aNH3 TEMP3: A: 60.7 B: 3920.0 CLASS: HENRY HCL = aHCL TEMP3: A: 1.1 B: 2020.0 CLASS: HENRY SO2 = aSO2 TEMP3: A: 1.24 B: 3247.0 CLASS: HENRY BR2 = aBR2 TEMP3: A: 7.60e-1 B: 4100.0 CLASS: HENRY CL2 = aCL2 TEMP3: A: 9.15e-2 B: 2490.0 CLASS: HENRY SULF = aSULF TEMP3: A: 8.7e11 B: 0.0 CLASS: HENRY HNO4 = aHNO4 TEMP3: A: 3e4 B: 0.0 CLASS: HENRY [O2] = aO2 TEMP3: A: 1.3e-3 B: 1700.0 CLASS: HENRY CLNO2 = aCLNO2 TEMP3: A: 0.024 B: 0.0 CLASS: HENRY BRNO2 = aBRNO2 TEMP3: A: 0.3 B: 0.0 CLASS: HENRY BRCL = aBRCL TEMP3: A: 0.94 B: -5600.0 CLASS: HENRY NO = aNO TEMP3: A: 1.9e-3 B: 1400.0 #------------------------------- CLASS: AQUA #aWSOC + aHO estimated after Arakaki et al. (ES&T, 2013) aWSOC + [aHO] = aWSOC + aHO2 TEMP3: A: 3.800E+08 B: 0.0 CLASS: AQUA aWSOC + aNO3 = aWSOC + NO3m TEMP3: A: 1.000E+07 B: 0.0 ################################## # # # Additional uptake for # # TMB + oxidation products # # and MGLY precursors # # + Reaction to 1st generation # # products (assumed as 0.4 aWSOC # # or fragments from polycarbonyl # # decay already known # # # ################################## CLASS: HENRY c1c(C)cc(C)cc1C = ac1c(C)cc(C)cc1C TEMP3: A: 9.595E-02 B: 0.0 CLASS: AQUA ac1c(C)cc(C)cc1C + [aHO] = 0.4 aWSOC TEMP3: A: 6.400E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C=C(C)C(=O)O = aCC(=O)C=C(C)C(=O)O TEMP3: A: 9.886E+05 B: 0.0 CLASS: DISS aCC(=O)C=C(C)C(=O)O = aCC(=O)C=C(C)C(=O)[O-] + Hp DCONST: A: 2.323E-04 B: 5.000E+10 CLASS: AQUA aCC(=O)C=C(C)C(=O)O + [aHO] = 0.4 aWSOC TEMP3: A: 2.469E+10 B: 0.0 CLASS: AQUA aCC(=O)C=C(C)C(=O)[O-] + [aHO] = 0.4 aWSOC TEMP3: A: 1.055E+11 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(O)C(O)(C)C=O = aCC(=O)C(O)C(O)(C)C=O TEMP3: A: 1.703E+04 B: 0.0 CLASS: DISS aCC(=O)C(O)C(O)(C)C=O = aCC(=O)C(O)C(O)(C)C(O)O DCONST: A: 3.387E+01 B: 5.690E-03 CLASS: DISS aCC(=O)C(O)C(O)(C)C=O = aCC(O)(O)C(O)C(O)(C)C(O)O DCONST: A: 3.146E+00 B: 5.690E-03 CLASS: AQUA aCC(=O)C(O)C(O)(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.495E+09 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.256E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)C(O)(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.639E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(=O)C(O)(C)C=O = aCC(=O)C(=O)C(O)(C)C=O TEMP3: A: 1.214E+04 B: 0.0 CLASS: DISS aCC(=O)C(=O)C(O)(C)C=O = aCC(O)(O)C(=O)C(O)(C)C(O)O DCONST: A: 7.685E+00 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)C(O)(C)C=O = aCC(=O)C(O)(O)C(O)(C)C(O)O DCONST: A: 5.416E+01 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)C(O)(C)C=O = aCC(O)(O)C(O)(O)C(O)(C)C(O)O DCONST: A: 3.074E+01 B: 5.690E-03 CLASS: AQUA aCC(=O)C(=O)C(O)(C)C=O = 0.500 aCC(=O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(=O)C(=O)C(O)(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.121E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)C(O)(C)C(O)O = 0.500 aCC(O)(O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)C(O)(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.287E+09 B: 0.0 CLASS: AQUA aCC(=O)C(O)(O)C(O)(C)C(O)O = 0.500 aCC(=O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(=O)C(O)(O)C(O)(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.311E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(O)(C)C(O)O = 0.500 aCC(O)(O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(O)(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.717E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(=O)OC(C)C=O = aCC(=O)C(=O)OC(C)C=O TEMP3: A: 6.310E+02 B: 0.0 CLASS: DISS aCC(=O)C(=O)OC(C)C=O = aCC(=O)C(=O)OC(C)C(O)O DCONST: A: 1.798E+03 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)OC(C)C=O = aCC(O)(O)C(=O)OC(C)C(O)O DCONST: A: 3.017E+03 B: 5.690E-03 CLASS: AQUA aCC(=O)C(=O)OC(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.310E+09 B: 0.0 CLASS: AQUA aCC(=O)C(=O)OC(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.410E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)OC(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.970E+09 B: 0.0 ########################################################################## CLASS: HENRY OC1C(O)(C)C(=O)OC1C = aOC1C(O)(C)C(=O)OC1C TEMP3: A: 6.922E+04 B: 0.0 CLASS: AQUA aOC1C(O)(C)C(=O)OC1C + [aHO] = 0.4 aWSOC TEMP3: A: 2.292E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(=O)OC(C)C(=O)O = aCC(=O)C(=O)OC(C)C(=O)O TEMP3: A: 2.045E+05 B: 0.0 CLASS: DISS aCC(=O)C(=O)OC(C)C(=O)O = aCC(O)(O)C(=O)OC(C)C(=O)O DCONST: A: 1.901E+00 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)OC(C)C(=O)O = aCC(=O)C(=O)OC(C)C(=O)[O-] + Hp DCONST: A: 1.504E-03 B: 5.000E+10 CLASS: AQUA aCC(=O)C(=O)OC(C)C(=O)O + [aHO] = 0.4 aWSOC TEMP3: A: 4.684E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)OC(C)C(=O)O + [aHO] = 0.4 aWSOC TEMP3: A: 5.499E+08 B: 0.0 CLASS: AQUA aCC(=O)C(=O)OC(C)C(=O)[O-] + [aHO] = 0.4 aWSOC TEMP3: A: 2.131E+08 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(=O)OC(=O)C = aCC(=O)C(=O)OC(=O)C TEMP3: A: 1.840E+03 B: 0.0 CLASS: DISS aCC(=O)C(=O)OC(=O)C = aCC(O)(O)C(=O)OC(=O)C DCONST: A: 3.001E+00 B: 5.690E-03 CLASS: AQUA aCC(=O)C(=O)OC(=O)C = 0.500 aCC(=O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(=O)C(=O)OC(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 1.086E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)OC(=O)C = 0.500 aCC(O)(O)O[O] + 0.2 aWSOC TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)OC(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 4.236E+08 B: 0.0 ########################################################################## CLASS: HENRY CC(O)OC(=O)C(=O)C = aCC(O)OC(=O)C(=O)C TEMP3: A: 2.848E+03 B: 0.0 CLASS: DISS aCC(O)OC(=O)C(=O)C = aCC(O)(O)C(=O)OC(O)C DCONST: A: 1.722E+00 B: 5.690E-03 CLASS: AQUA aCC(O)OC(=O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 5.684E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)OC(O)C + [aHO] = 0.4 aWSOC TEMP3: A: 1.354E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C=C(C)C1OC1(C)C=O = aCC(=O)C=C(C)C1OC1(C)C=O TEMP3: A: 8.692E+02 B: 0.0 CLASS: DISS aCC(=O)C=C(C)C1OC1(C)C=O = aCC(=O)C=C(C)C1OC1(C)C(O)O DCONST: A: 1.953E+03 B: 5.690E-03 CLASS: AQUA aCC(=O)C=C(C)C1OC1(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.075E+10 B: 0.0 CLASS: AQUA aCC(=O)C=C(C)C1OC1(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.089E+10 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(O)C(O)(C)C1OC1(C)C=O = aCC(=O)C(O)C(O)(C)C1OC1(C)C=O TEMP3: A: 6.959E+05 B: 0.0 CLASS: DISS aCC(=O)C(O)C(O)(C)C1OC1(C)C=O = 0.900 aCC(=O)C(O)C(O)(C)C1OC1(C)C(O)O + 0.100 aCC(O)(O)C(O)C(O)(C)C1OC1(C)C(O)O DCONST: A: 3.650E+03 B: 5.690E-03 CLASS: AQUA aCC(=O)C(O)C(O)(C)C1OC1(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.431E+09 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)(C)C1OC1(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.907E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)C(O)(C)C1OC1(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 2.290E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C1OC1(C)C=O = aCC(=O)C1OC1(C)C=O TEMP3: A: 7.085E-01 B: 0.0 CLASS: DISS aCC(=O)C1OC1(C)C=O = 0.061 aCC(=O)C1OC1(C)C(O)O + 0.939 aCC(O)(O)C1OC1(C)C(O)O DCONST: A: 1.043E+05 B: 5.690E-03 CLASS: AQUA aCC(=O)C1OC1(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.071E+09 B: 0.0 CLASS: AQUA aCC(=O)C1OC1(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.373E+09 B: 0.0 CLASS: AQUA aCC(O)(O)C1OC1(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.834E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(O)C(=O)C = aCC(=O)C(O)C(=O)C TEMP3: A: 2.003E+03 B: 0.0 CLASS: DISS aCC(=O)C(O)C(=O)C = aCC(O)(O)C(O)C(=O)C DCONST: A: 3.923E-01 B: 5.690E-03 CLASS: AQUA aCC(=O)C(O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 2.891E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 6.803E+08 B: 0.0 ########################################################################## CLASS: HENRY CC(O)(C=O)C=O = aCC(O)(C=O)C=O TEMP3: A: 1.399E+02 B: 0.0 CLASS: DISS aCC(O)(C=O)C=O = aCC(O)(C(O)O)C(O)O DCONST: A: 6.282E+01 B: 5.690E-03 CLASS: AQUA aCC(O)(C=O)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 1.914E+09 B: 0.0 CLASS: AQUA aCC(O)(C(O)O)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.678E+09 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C=C(C)C=O = aCC(=O)C=C(C)C=O TEMP3: A: 3.095E+03 B: 0.0 CLASS: DISS aCC(=O)C=C(C)C=O = aCC(=O)C=C(C)C(O)O DCONST: A: 6.196E+00 B: 5.690E-03 CLASS: AQUA aCC(=O)C=C(C)C=O + [aHO] = 0.4 aWSOC TEMP3: A: 6.331E+10 B: 0.0 CLASS: AQUA aCC(=O)C=C(C)C(O)O + [aHO] = 0.4 aWSOC TEMP3: A: 1.055E+11 B: 0.0 ########################################################################## CLASS: HENRY CC(=O)C(=O)C(=O)C = aCC(=O)C(=O)C(=O)C TEMP3: A: 3.611E+04 B: 0.0 CLASS: DISS aCC(=O)C(=O)C(=O)C = aCC(=O)C(O)(O)C(=O)C DCONST: A: 4.282E+01 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)C(=O)C = aCC(O)(O)C(O)(O)C(=O)C DCONST: A: 9.851E+01 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)C(=O)C = aCC(O)(O)C(=O)C(O)(O)C DCONST: A: 1.188E+01 B: 5.690E-03 CLASS: DISS aCC(=O)C(=O)C(=O)C = aCC(O)(O)C(O)(O)C(O)(O)C DCONST: A: 5.912E+01 B: 5.690E-03 CLASS: AQUA aCC(=O)C(=O)C(=O)C = 0.500 aCC(=O)O[O] + 0.500 aCC(=O)C(=O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(=O)C(=O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 1.386E+08 B: 0.0 CLASS: AQUA aCC(=O)C(O)(O)C(=O)C = 0.500 aCC(=O)O[O] + 0.500 aCC(=O)C(O)(O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(=O)C(O)(O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 4.189E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(=O)C = 0.250 aCC(O)(O)O[O] + 0.250 aCC(=O)C(O)(O)O[O] + 0.250 aCC(O)(O)C(O)(O)O[O] + 0.250 aCC(=O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(=O)C + [aHO] = 0.4 aWSOC TEMP3: A: 8.218E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)C(O)(O)C = 0.500 aCC(O)(O)O[O] + 0.500 aCC(O)(O)C(=O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(=O)C(O)(O)C + [aHO] = 0.4 aWSOC TEMP3: A: 8.108E+08 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(O)(O)C = 0.500 aCC(O)(O)O[O] + 0.500 aCC(O)(O)C(O)(O)O[O] - 2.000 aO2 TEMP3: A: 1.000E-01 B: 0.0 CLASS: AQUA aCC(O)(O)C(O)(O)C(O)(O)C + [aHO] = 0.4 aWSOC TEMP3: A: 1.228E+09 B: 0.0 ########################################################################## CLASS: HENRY O=C1OC(=O)C=C1C = aO=C1OC(=O)C=C1C TEMP3: A: 3.813E+01 B: 0.0 CLASS: AQUA aO=C1OC(=O)C=C1C + [aHO] = 0.4 aWSOC TEMP3: A: 1.999E+09 B: 0.0 ########################################################################## CLASS: HENRY O=C1OC(C)C=C1C = aO=C1OC(C)C=C1C TEMP3: A: 1.020E+01 B: 0.0 CLASS: AQUA aO=C1OC(C)C=C1C + [aHO] = 0.4 aWSOC TEMP3: A: 1.300E+09 B: 0.0 ########################################################################## CLASS: HENRY CC1=CC2(C)OOC(C)(C1O)C2O = aCC1=CC2(C)OOC(C)(C1O)C2O TEMP3: A: 2.336E+05 B: 0.0 CLASS: AQUA aCC1=CC2(C)OOC(C)(C1O)C2O + [aHO] = 0.4 aWSOC TEMP3: A: 6.888E+09 B: 0.0 ########################################################################## CLASS: HENRY CC1=CC2(C)OOC(C)(C1=O)C2O = aCC1=CC2(C)OOC(C)(C1=O)C2O TEMP3: A: 5.917E+06 B: 0.0 CLASS: AQUA aCC1=CC2(C)OOC(C)(C1=O)C2O + [aHO] = 0.4 aWSOC TEMP3: A: 1.189E+10 B: 0.0