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 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 HO = aHO TEMP3: A: 25.0 B: 5280.0 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 HCHO = aHCHO TEMP3: A: 2.5 B: 7216.0 CLASS: HENRY ORA1 = aORA1 TEMP3: A: 5.53e3 B: 5630.0 CLASS: HENRY SO2 = aSO2 TEMP3: A: 1.24 B: 3247.0 CLASS: HENRY OP1 = aOP1 TEMP3: A: 310.0 B: 5607.0 CLASS: HENRY ORA2 = aORA2 TEMP3: A: 5.5e3 B: 5890.0 CLASS: HENRY MO2 = aMO2 TEMP3: A: 310.0 B: 5607.0 CLASS: HENRY ETHPX = aETHPX TEMP3: A: 340.0 B: 87.0 CLASS: HENRY ETOH = aETOH TEMP3: A: 1.9e2 B: 6290.0 CLASS: HENRY CH3OH = aCH3OH TEMP3: A: 2.2e2 B: 5390.0 CLASS: HENRY ALD = aALD TEMP3: A: 4.8 B: 6254.0 CLASS: HENRY BR2 = aBR2 TEMP3: A: 7.58e-1 B: 3800.0 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 ACO3 = aACO3 TEMP3: A: 6.69e2 B: 5893.0 CLASS: HENRY GLY = aGLY TEMP3: A: 1.4 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: 0.0 CLASS: HENRY NO = aNO TEMP3: A: 1.9e-3 B: 0.0 COMMENT CLASS: AQUA, TYPE: PHOTABC photolysis reactions according to COMMENT j = A * exp (B *(1 - 1 /(cos (C * chi)); A = jmax; chi = zenith angle CLASS: AQUA FEOHpp = FEpp + aHO PHOTABC: A: 4.76e-03 B: 2.19894e+00 C: 0.76087e+00 CLASS: AQUA NO3m = aNO2 + aHO + OHm PHOTABC: A: 4.57e-7 B: 2.59408e+00 C: 0.77213e+00 CLASS: AQUA aH2O2 = aHO + aHO PHOTABC: A: 7.64e-06 B: 2.46425e+00 C: 0.76355e+00 CLASS: AQUA FEC2O42m = FEpp + C2O4mm + aCO2 + CO2m PHOTABC: A: 2.47e-2 B: 1.95825e+00 C: 0.76782e+00 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 CLASS: AQUA aH2O2 + FEpp = FEppp + aHO + OHm TEMP3: A: 50.0 B: 0.0 CLASS: AQUA aH2O2 + CUp = CUpp + aHO + OHm TEMP3: A: 7.0e3 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 + 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 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 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 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 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 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 + CLm = FEppp + CLOHm + OHm - [aH2O] TEMP3: A: 100.0 B: 0.0 CLASS: AQUA FEOpp + FEpp = 2 FEppp + 2 OHm TEMP3: A: 7.2e4 B: -842.0 CLASS: AQUA aN2O5 = NO2p + NO3m TEMP3: A: 1e9 B: 0.0 CLASS: AQUA NO2p + [aH2O] = NO3m + Hp + Hp TEMP3: A: 8.9e7 B: 0.0 CLASS: AQUA aNO3 + HSO3m = NO3m + Hp + SO3m TEMP3: A: 1.3e9 B: -2000 CLASS: AQUA aNO3 + SO4mm = NO3m + SO4m TEMP3: A: 1e5 B: 0.0 CLASS: AQUA NO4m = NO2m + aO2 TEMP3: A: 4.5e-2 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 HMSm + aHO = CHOHSO3m + [aH2O] TEMP3: A: 3.0e8 B: 0.0 CLASS: AQUA CHOHSO3m + aO2 = O2CHOHSO3m TEMP3: A: 2.6e9 B: 0.0 CLASS: AQUA O2CHOHSO3m = aHO2 + CHOSO3m TEMP3: A: 1.7e4 B: 0.0 CLASS: AQUA O2CHOHSO3m = aO2CHO + HSO3m TEMP3: A: 7e3 B: 0.0 CLASS: AQUA CHOSO3m + [aH2O] = HSO3m + aORA1 TEMP3: A: 1.26e-2 B: 0.0 CLASS: AQUA aO2CHO + [aH2O] = aORA1 + aHO2 TEMP3: A: 44.32 B: 0.0 CLASS: AQUA HSO3m + aH2O2 + Hp = SO4mm + 2 Hp + [aH2O] TEMP3: A: 7.2e7 B: -4000.0 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 SO5m + FEpp = HSO5m + FEOHpp TEMP3: A: 2.65e7 B: -5809.0 CLASS: AQUA HSO5m + FEpp = SO4m + FEOHpp TEMP3: A: 3.0e4 B: 0.0 CLASS: AQUA FEpp + SO4m = FEOHpp + SO4mm + Hp TEMP3: A: 4.6e9 B: 2165.0 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 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 SO4m + [aH2O] = SO4mm + aHO + Hp TEMP3: A: 11.0 B: -1110.0 CLASS: AQUA HSO5m + HSO3m + Hp = 2 SO4mm + 3 Hp TEMP3: A: 7.14e6 B: 0.0 CLASS: AQUA aCH3OH + aHO = aCH2OH + [aH2O] TEMP3: A: 1.0e9 B: -580.0 CLASS: AQUA aCH2OH + aO2 = aO2CH2OH TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aO2CH2OH + aO2CH2OH = aCH3OH + aO2 + aHCHO TEMP3: A: 1.05e9 B: 0.0 CLASS: AQUA aETOH + aHO = aCH3CHOH + [aH2O] TEMP3: A: 1.9e9 B: 0.0 CLASS: AQUA aCH3CHOH + aO2 = aO2CH3CHOH TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aO2CH3CHOH = aALD + aHO2 TEMP3: A: 52.0 B: -7217.0 CLASS: AQUA aCH2OH2 + aHO = aCHOH2 + [aH2O] TEMP3: A: 1.0e9 B: -1020.0 CLASS: AQUA aCHOH2 + aO2 = aHO2 + aORA1 TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aCH3CHOH2 + aHO = aCH3COH2 + [aH2O] TEMP3: A: 1.2e9 B: 0.0 CLASS: AQUA aALD + aHO = aCH3CO + [aH2O] TEMP3: A: 3.6e9 B: 0.0 CLASS: AQUA aORA1 + aHO = aCO2H + [aH2O] TEMP3: A: 1.3e8 B: -1000.0 CLASS: AQUA HCOOm + aHO = aCO2H + OHm TEMP3: A: 3.2e9 B: -1000.0 CLASS: AQUA aORA2 + aHO = aCH2COOH + [aH2O] TEMP3: A: 1.5e7 B: -1330.0 CLASS: AQUA MCOOm + aHO = CH2COOm + [aH2O] TEMP3: A: 1.0e8 B: -1800.0 CLASS: AQUA aCH2COOH + aO2 = aACO3 TEMP3: A: 1.7e9 B: 0.0 CLASS: AQUA aMO2 + aMO2 = aCH3OH + aHCHO + aO2 TEMP3: A: 7.4e7 B: -2200.0 CLASS: AQUA aMO2 + aMO2 = aCH3O + aCH3O + aO2 TEMP3: A: 3.6e7 B: -2200.0 CLASS: AQUA aACO3 + aACO3 = aMO2 + aMO2 + aCO2 + aCO2 + aO2 TEMP3: A: 1.5e8 B: 0.0 CLASS: AQUA aMO2 + HSO3m = aOP1 + SO3m TEMP3: A: 5.0e5 B: 0.0 CLASS: AQUA aETHPX + aETHPX = aCH3CH2O + aCH3CH2O + aO2 TEMP3: A: 1.0e8 B: 750.0 CLASS: AQUA aCH3CH2O = aCH3CHOH TEMP3: A: 1e6 B: 0.0 CLASS: AQUA aHO + HC2O4m = C2O4m + [aH2O] TEMP3: A: 3.2e7 B: 0.0 CLASS: AQUA aHO + C2O4mm = OHm + C2O4m TEMP3: A: 5.3e6 B: 0.0 CLASS: AQUA C2O4m + aO2 = aCO2 + O2m + aCO2 TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aHO + aCHOH2CHOH2 = aCOH2CHOH2 + [aH2O] TEMP3: A: 1.1e9 B: -1516.0 CLASS: AQUA aCOH2CHOH2 + aO2 = aO2COH2CHOH2 TEMP3: A: 1.38e9 B: 0.0 CLASS: AQUA aO2COH2CHOH2 = aHO2 + aCHOH2COOH TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aHO + aCHOH2COOH = aCOH2COOH + [aH2O] TEMP3: A: 1.1e9 B: -1516.0 CLASS: AQUA aCOH2COOH + aO2 = aO2COH2COOH TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aO2COH2COOH = aHO2 + aH2C2O4 TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aCH3COH2 + aO2 = aCH3COH2OO TEMP3: A: 2e9 B: 0.0 CLASS: AQUA aCH3COH2OO = Hp + Hp + MCOOm + O2m TEMP3: A: 1e5 B: 0.0 CLASS: AQUA aCH3O = aCH2OH TEMP3: A: 1e6 B: 0.0 CLASS: AQUA CH2COOm + aO2 = O2CH2COOm TEMP3: A: 2e9 B: 0.0 CLASS: AQUA O2CH2COOm + O2CH2COOm = 2 CHOH2COOm + aH2O2 TEMP3: A: 2e7 B: 0.0 CLASS: AQUA CO2m + aO2 = aCO2 + O2m TEMP3: A: 4e9 B: 0.0 CLASS: AQUA CL2m + FEpp = 2 CLm + FEppp TEMP3: A: 1e7 B: -3030.0 CLASS: AQUA CL2m + aHO2 = 2 CLm + Hp + aO2 TEMP3: A: 1.3e10 B: 0.0 CLASS: AQUA CL2m + HSO3m = 2 CLm + Hp + SO3m TEMP3: A: 1.7e8 B: -400.0 CLASS: AQUA aCL2 + [aH2O] = Hp + CLm + aHOCL TEMP3: A: 0.4 B: -7900.0 CLASS: AQUA CL2m + [aH2O] = Hp + CLm + CLm + aHO TEMP3: A: 23.4 B: 0.0 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 + aH2O2 = 2 BRm + Hp + aHO2 TEMP3: A: 1.0e5 B: 0.0 CLASS: AQUA BR2m + aHO2 = 2 BRm + aO2 + Hp TEMP3: A: 6.5e9 B: 0.0 CLASS: AQUA BR2m + HSO3m = 2 BRm + Hp + SO3m TEMP3: A: 5.0e7 B: -780.0 CLASS: AQUA aBR2 + [aH2O] = Hp + BRm + aHOBR TEMP3: A: 0.031 B: -7500.0 CLASS: AQUA BROHm = aBR + OHm TEMP3: A: 4.2e6 B: 0.0 COMMENT CLASS: DISS, TYPE: DCONST 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: DISS [aH2O] = OHm + Hp DTEMP: A: 1.8e-16 B: -6800.0 C: 1.3e11 CLASS: DISS aCO2 = HCO3m + Hp DTEMP: A: 4.3e-7 B: -913 C: 5.6e4 CLASS: DISS aHCL = CLm + Hp DTEMP: A: 1.72e+6 B: 6890.0 C: 2.9e5 CLASS: DISS aNH3 + [aH2O] = NH4p + OHm 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 + [aH2O] = HSO3m + Hp 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 aORA1 = Hp + HCOOm DTEMP: A: 1.77e-4 B: 12 C: 5e10 CLASS: DISS aORA2 = Hp + MCOOm DTEMP: A: 1.75e-5 B: 46.0 C: 5e10 CLASS: DISS FEppp + [aH2O] = FEOHpp + Hp DCONST: A: 1.1e-4 B: 4.3e8 CLASS: DISS aHCHO + [aH2O] = aCH2OH2 DTEMP: A: 36.0 B: 4030.0 C: 5.1e-3 CLASS: DISS aALD + [aH2O] = aCH3CHOH2 DTEMP: A: 2.46e-2 B: 2500.0 C: 5.69e-3 CLASS: AQUA HSO3m + aHCHO = HMSm TEMP3: A: 790 B: -3293.0 CLASS: AQUA HMSm = HSO3m + aHCHO TEMP3: A: 1.197e-7 B: -5831.0 CLASS: AQUA SO3mm + aHCHO = HMSm + OHm - [aH2O] TEMP3: A: 2.5e+7 B: -2752.0 CLASS: AQUA HMSm = aHCHO + SO3mm + Hp TEMP3: A: 3.79e-3 B: -5290.0 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 BRm + aHO = BROHm DCONST: A: 333.0 B: 3.3e7 CLASS: DISS BROHm + Hp = aBR + [aH2O] DCONST: A: 1.8e12 B: 2.45e-2 CLASS: DISS aHO3 = Hp + O3m DCONST: A: 6.3e-9 B: 5.2e+10 CLASS: DISS CHOHSO3m = CHOSO3mm + Hp DCONST: A: 1.34e-6 B: 4.4e10 CLASS: DISS SO5O2Hm = Hp + SO5O2mm DCONST: A: 1.5e-5 B: 5e10 CLASS: DISS HC2O4m = C2O4mm + Hp DCONST: A: 6.25e-5 B: 5.0e10 CLASS: DISS aCHOH2COOH = Hp + CHOH2COOm DCONST: A: 3.16e-4 B: 2e10 CLASS: DISS aGLY + [aH2O] = aCHOH2CHOH2 DCONST: A: 3900.0 B: 5.5e-3 CLASS: DISS FEppp + C2O4mm = FEC2O4p DCONST: A: 2.9e9 B: 3e-3 CLASS: DISS FEC2O4p + C2O4mm = FEC2O42m DCONST: A: 6.3e6 B: 3e-3 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 aCH3CO + [aH2O] = aCH3COH2 DTEMP: A: 367.0 B: 0.0 C: 3e4 CLASS: DISS aACO3 = Hp + O2CH2COOm DTEMP: A: 1.75e-5 B: 46.0 C: 5e10