OMMENT BEGIN AROMATICS COMMENT BEGIN Aromatic core COMMENT Uptake CLASS: HENRY c1ccc(O)cc1 = ac1ccc(O)cc1 TEMP3: A: 6.47e2 B: 7684.0 CLASS: HENRY #Sander et al. 2015 c1cc(O)c(O)cc1 = ac1cc(O)c(O)cc1 TEMP3: A: 8.31e5 B: 0.0 CLASS: HENRY c1cccc(O)c1C = ac1cccc(O)c1C TEMP3: A: 4.24e2 B: 8544.0 CLASS: HENRY #estimated from ratio of Phenol/Cresol c1ccc(O)c(O)c1C = ac1ccc(O)c(O)c1C TEMP3: A: 5.45e5 B: 0.0 CLASS: HENRY c1ccccc1CO = ac1ccccc1CO TEMP3: A: 3.11e3 B: 0.0 CLASS: HENRY c1ccccc1C=O = ac1ccccc1C=O TEMP3: A: 3.31e1 B: 6258.0 CLASS: HENRY c1ccccc1C(=O)O = ac1ccccc1C(=O)O TEMP3: A: 2.94e4 B: 0.0 CLASS: HENRY #Sander et al. 2015 c1cc(O)c(N(=O)=O)cc1 = ac1cc(O)c(N(=O)=O)cc1 TEMP3: A: 1.47e2 B: 5720.0 CLASS: HENRY #Sander et al. 2015 c1cc(O)ccc1N(=O)=O = ac1cc(O)ccc1N(=O)=O TEMP3: A: 2.13E+04 B: 0.0 CLASS: HENRY #Tremp et al. 1993 aus Sander et al. 2015 c1ccc(N(=O)=O)c(O)c1C = ac1ccc(N(=O)=O)c(O)c1C TEMP3: A: 2.98e1 B: 0.0 CLASS: HENRY #estimated same as O=C1C=CC(=O)C=C1C O=C1C=CC(=O)C=C1 = aO=C1C=CC(=O)C=C1 TEMP3: A: 5.27e5 B: 0.0 CLASS: HENRY #Sander et al. 2015 O=C1C=CC(=O)C=C1C = aO=C1C=CC(=O)C=C1C TEMP3: A: 5.27e5 B: 0.0 CLASS: HENRY #Tremp et al. 1993 aus Sander et al. 2015 c1c(O)c(N(=O)=O)cc(N(=O)=O)c1 = ac1c(O)c(N(=O)=O)cc(N(=O)=O)c1 TEMP3: A: 1.16e4 B: 0.0 CLASS: HENRY #Tremp et al. 1993 aus Sander et al. 2015 c1c(N(=O)=O)cc(N(=O)=O)c(O)c1C = ac1c(N(=O)=O)cc(N(=O)=O)c(O)c1C TEMP3: A: 4.41e3 B: 0.0 CLASS: HENRY #est. ratio phenol/4-nitrophenol c1c(O)c(O)cc(N(=O)=O)c1 = ac1c(O)c(O)cc(N(=O)=O)c1 TEMP3: A: 2.70e7 B: 0.0 CLASS: HENRY #estimated ratio cresol/6-Methyl-2-Nitrophenol c1cc(N(=O)=O)c(O)c(O)c1C = ac1cc(N(=O)=O)c(O)c(O)c1C TEMP3: A: 3.83e4 B: 0.0 CLASS: HENRY #Sander et al. 2015a c1cc(O)c(CL)cc1 = ac1cc(O)c(CL)cc1 TEMP3: A: 3.64e2 B: 5700.0 CLASS: HENRY #Sander et al. 2015a c1cc(O)ccc1CL = ac1cc(O)ccc1CL TEMP3: A: 1.42e2 B: 11000.0 CLASS: HENRY #Sander et al. 2015a c1cc(O)c(CL)cc1CL = ac1cc(O)c(CL)cc1CL CONST: A: 3.75e2 CLASS: HENRY #Sander et al. 2015a c1c(CL)c(O)c(CL)cc1 = ac1c(CL)c(O)c(CL)cc1 TEMP3: A: 6.69e2 B: 6800.0 CLASS: HENRY #Sander et al. 2015a c1c(CL)c(O)c(CL)cc1CL = ac1c(CL)c(O)c(CL)cc1CL CONST: A: 2.03e2 CLASS: HENRY #Sander et al. 2015a c1cc(O)c(BR)cc1 = ac1cc(O)c(BR)cc1 CONST: A: 4.56e3 CLASS: HENRY #Sander et al. 2015a c1cc(O)ccc1BR = ac1cc(O)ccc1BR CONST: A: 6.79e3 CLASS: HENRY #Sander et al. 2015a c1cc(O)c(BR)cc1BR = ac1cc(O)c(BR)cc1BR CONST: A: 1.11e4 CLASS: HENRY #Sander et al. 2015a c1c(BR)c(O)c(BR)cc1 = ac1c(BR)c(O)c(BR)cc1 CONST: A: 1.11e4 CLASS: HENRY #Sander et al. 2015a c1c(BR)c(O)c(BR)cc1BR = ac1c(BR)c(O)c(BR)cc1BR CONST: A: 2.13e4 CLASS: HENRY #Sander et al. 2015a c1cccc(CL)c1C(=O)O = ac1cccc(CL)c1C(=O)O CONST: A: 2.53e4 CLASS: HENRY #Sander et al. 2015a c1cc(O)c(BR)cc1N(=O)=O = ac1cc(O)c(BR)cc1N(=O)=O CONST: A: 7.9e1 COMMENT Dissociation CLASS: DISS #E1 ac1ccc(O)cc1 = ac1ccc([O-])cc1 + Hp DCONST: A: 1.00E-10 B: 5.00E+10 CLASS: DISS #E2 ac1ccc(O)cc1p = ac1cccc([O])c1 + Hp DCONST: A: 1.00E+02 B: 5.00E+10 CLASS: DISS #E3 ac1ccc(O)cc1p + [aH2O] = aPHENHCHD + Hp DCONST: A: 4.0E-2 B: 5.0E+8 CLASS: DISS #E4 ac1ccc(O)cc1 + FEppp = aFEC6H4Opp + Hp DCONST: A: 1.67E-2 B: 1.67E2 CLASS: DISS #E5 ac1cc(O)c(O)cc1 + FEOHpp = aFEC6H4O2p + Hp DCONST: A: 4.35E-2 B: 7.13E4 CLASS: DISS #E6 ac1cccc(O)c1C = ac1cccc([O-])c1C + Hp DCONST: A: 7.40E-11 B: 5.00E+10 CLASS: DISS #E7 ac1ccc(O)cc1Cp = ac1cccc([O])c1C + Hp DCONST: A: 6.31E+01 B: 3.17E3 CLASS: DISS #E8 ac1ccc(O)cc1Cp + [aH2O] = aCRESHCHD + Hp DCONST: A: 4.0E-2 B: 5.0E8 CLASS: DISS #E9 ac1ccccc1COp + [aH2O] = aALKHCHD + Hp DCONST: A: 2.4E-3 B: 5.0E8 CLASS: DISS #E10 ac1ccccc1C(O)Op + [aH2O] = aALDHCHD + Hp DCONST: A: 2.4E-3 B: 5.0E8 CLASS: DISS #E11 ac1ccccc1C=O + [aH2O] = ac1ccccc1C(O)O DCONST: A: 1.10E-2 B: 5.00E+10 CLASS: DISS #E12 ac1cccc(O)c1C=O + [aH2O] = ac1cccc(O)c1C(O)O DCONST: A: 1.10E-2 B: 5.00E+10 CLASS: DISS #E13 ac1ccc(O)c(O)c1C=O + [aH2O] = ac1ccc(O)c(O)c1C(O)O DCONST: A: 1.10E-2 B: 5.00E+10 CLASS: DISS #E14 ac1ccccc1C(=O)O = ac1ccccc1C(=O)[O-] + Hp DCONST: A: 6.3E-5 B: 5.00E+10 CLASS: DISS #E15 ac1cccc(O)c1C(=O)O = ac1cccc(O)c1C(=O)[O-] + Hp DCONST: A: 1.51E-3 B: 5.00E+10 CLASS: DISS #E16 ac1cccc(O)c1C(=O)[O-] + FEppp = aFEHOC6H4CO2pp DCONST: A: 2.51E4 B: 5.00E+10 CLASS: DISS #E17 ac1ccc(O)c(O)c1C(=O)O = ac1ccc(O)c(O)c1C(=O)[O-] + Hp DCONST: A: 2.0E-3 B: 5.00E+10 CLASS: DISS #E18 ac1ccc(O)c(O)c1C(=O)O + FEppp = a(OFECO2)C6H3OHp + Hp + Hp DCONST: A: 7.0E0 B: 5.00E+10 CLASS: DISS #E19 ac1ccc(O)c(O)c1C(=O)[O-] + FEppp + Hp = a(OFECO2)C6H3OHp + Hp + Hp DCONST: A: 3.5E3 B: 5.00E+10 CLASS: DISS #E20 a(OFECO2)C6H3OHp = a(OFEpO)C6H3CO2m + Hp DCONST: A: 1.0E-6 B: 5.00E+10 CLASS: DISS #E21 ac1cc(O)c(O)c(O)c1C(=O)O = ac1cc(O)c(O)c(O)c1C(=O)[O-] + Hp DCONST: A: 3.98E-5 B: 5.00E+10 CLASS: DISS #E22 ac1cc(O)c(O)c(O)c1C(=O)O + FEOHpp = a(OFEO)HOC6H2CO2Hp + Hp DCONST: A: 1.42E2 B: 2.0E1 CLASS: DISS #E23 ac1cc(O)c([O])cc1 + aO2 = aO=C1C=CC=CC1=O + aHO2 DCONST: A: 1.6E-2 B: 1.0E8 CLASS: DISS #E24 ac1cc(O)ccc1[O] + aO2 = aO=C1C=CC(=O)C=C1 + aHO2 DCONST: A: 1.6E-2 B: 1.0E8 CLASS: DISS #E25 ac1c(O)c(N(=O)=O)cc(N(=O)=O)c1 = ac1c([O-])c(N(=O)=O)cc(N(=O)=O)c1 + Hp DCONST: A: 8.13E-05 B: 5.00E+10 CLASS: DISS #E26 ac1c(N(=O)=O)cc(N(=O)=O)c(O)c1C = ac1c(N(=O)=O)cc(N(=O)=O)c([O-])c1C + Hp DCONST: A: 3.55E-05 B: 5.00E+10 CLASS: DISS #E28 ac1c(O)c(O)cc(N(=O)=O)c1 = ac1c([O-])c(O)cc(N(=O)=O)c1 + Hp DCONST: A: 1.35E-07 B: 5.00E+10 CLASS: DISS #E29 ac1cc(N(=O)=O)c(O)c(O)c1C = ac1cc(N(=O)=O)c([O-])c(O)c1C + Hp DCONST: A: 1.38E-07 B: 5.00E+10 CLASS: DISS #E30 ac1cc(O)c(CL)cc1 = ac1cc([O-])c(CL)cc1 + Hp DCONST: A: 2.75E-09 B: 5.00E+10 CLASS: DISS #E31 ac1cc(O)ccc1CL = ac1cc([O-])ccc1CL + Hp DCONST: A: 3.72E-10 B: 5.00E+10 CLASS: DISS #E32 ac1cc(O)c(CL)cc1CL = ac1cc([O-])c(CL)cc1CL + Hp DCONST: A: 1.41E-08 B: 5.00E+10 CLASS: DISS #E33 ac1c(CL)c(O)c(CL)cc1 = ac1c(CL)c([O-])c(CL)cc1 + Hp DCONST: A: 1.07E-07 B: 5.00E+10 CLASS: DISS #E34 ac1c(CL)c(O)c(CL)cc1CL = ac1c(CL)c([O-])c(CL)cc1CL + Hp DCONST: A: 7.10E-07 B: 5.00E+10 CLASS: DISS #E35 ac1cc(O)c(BR)cc1 = ac1cc([O-])c(BR)cc1 + Hp DCONST: A: 3.55E-09 B: 5.00E+10 CLASS: DISS #E36 ac1cc(O)ccc1BR = ac1cc([O-])ccc1BR + Hp DCONST: A: 6.76E-10 B: 5.00E+10 CLASS: DISS #E37 ac1cc(O)c(BR)cc1BR = ac1cc([O-])c(BR)cc1BR + Hp DCONST: A: 1.41E-08 B: 5.00E+10 CLASS: DISS #E38 ac1c(BR)c(O)c(BR)cc1 = ac1c(BR)c([O-])c(BR)cc1 + Hp DCONST: A: 1.07E-07 B: 5.00E+10 CLASS: DISS #E39 ac1c(BR)c(O)c(BR)cc1BR = ac1c(BR)c([O-])c(BR)cc1BR + Hp DCONST: A: 7.10E-07 B: 5.00E+10 CLASS: DISS #E40 ac1cccc(CL)c1C(=O)O = ac1cccc(CL)c1C(=O)[O-] + Hp DCONST: A: 1.29E-03 B: 5.00E+10 CLASS: DISS #E41 ac1ccc(BR)c(O)c1C(=O)O = ac1ccc(BR)c(O)c1C(=O)[O-] + Hp DCONST: A: 2.24E-03 B: 5.00E+10 COMMENT Aqueous phase CLASS: AQUA #A1 ac1ccc(O)cc1 + aHO = 0.92 aPHENHCHD + 0.08 ac1cccc([O])c1 TEMP3: A: 8.41e9 B: 0.0 CLASS: AQUA #A2 ac1ccc(O)cc1 + aNO3 = ac1ccc(O)cc1p + NO3m TEMP3: A: 1.9e9 B: -2100.0 CLASS: AQUA #A3 ac1ccc(O)cc1 + SO4m = ac1ccc(O)cc1p + SO4mm TEMP3: A: 8.8e9 B: 0.0 CLASS: AQUA #A4 ac1ccc(O)cc1 + aCL = ac1ccc(O)cc1p + CLm TEMP3: A: 2.5E10 B: 0.0 CLASS: AQUA #A5 ac1ccc(O)cc1 + CL2m = ac1ccc(O)cc1p + 2 CLm TEMP3: A: 3.2E8 B: -878.0 CLASS: AQUA #A6 ac1ccc(O)cc1 + BR2m = ac1ccc(O)cc1p + 2 BRm TEMP3: A: 6.1E6 B: -2080.0 CLASS: AQUA #A7 ac1ccc(O)cc1 + CO3m = ac1ccc(O)cc1p + CO3mm TEMP3: A: 2.2E7 B: 0.0 CLASS: AQUA #A8 ac1ccc(O)cc1 + aNO2 = ac1ccc(O)cc1p + NO2m TEMP3: A: 7.9E2 B: 0.0 CLASS: AQUA #A9 ac1ccc([O-])cc1 + aNO2 = ac1cccc([O])c1 + NO2m TEMP3: A: 1.5e7 B: -4126.0 CLASS: AQUA #A10 NO2p + ac1ccc(O)cc1 = 0.6 ac1cc(O)c(N(=O)=O)cc1 + Hp + 0.4 ac1cc(O)ccc1N(=O)=O TEMP3: A: 1.0E+10 B: 0.0 CLASS: AQUA #A11 ac1ccc(O)cc1 + aO3 = 0.46 aO=C1C=CC(=O)C=C1 + 0.08 ac1cc(O)ccc1O + 0.23 aO=C(O)C=CC=CC(=O)O + 0.23 ac1cc(O)c(O)cc1 + 0.46 aH2O2 - 0.54 Hp TEMP3: A: 1.3e+03 B: 0.0 CLASS: AQUA #A12 ac1ccc([O-])cc1 + aO3 = 0.57 aO=C1C=CC(=O)C=C1 + 0.04 ac1cccc([O])c1 + 0.01 ac1cc(O)ccc1O + 0.02 aO=C(O)C=CC=CC(=O)[O-] + 0.36 ac1cc(O)c(O)cc1 + 0.57 aH2O2 + 0.04 O3m - 0.94 Hp TEMP3: A: 1.4e+09 B: 0.0 CLASS: AQUA #A13 ac1ccc(O)cc1 + aHOCL = 0.8 ac1cc(O)c(CL)cc1 + 0.2 ac1cc(O)ccc1CL + [aH2O] TEMP3: A: 3.60E-01 B: 0.0 CLASS: AQUA #A14 ac1ccc(O)cc1 + aHOCL + Hp = 0.8 ac1cc(O)c(CL)cc1 + 0.2 ac1cc(O)ccc1CL + Hp + [aH2O] TEMP3: A: 3.52E+04 B: 0.0 CLASS: AQUA #A15 ac1ccc([O-])cc1 + aHOCL = 0.8 ac1cc([O-])c(CL)cc1 + 0.2 ac1cc([O-])ccc1CL + [aH2O] TEMP3: A: 2.19E+04 B: 0.0 CLASS: AQUA #A16 ac1ccc(O)cc1 + aHOBR = 0.67 ac1cc(O)c(BR)cc1 + 0.33 ac1cc(O)ccc1BR + [aH2O] TEMP3: A: 5.00E+02 B: 0.0 CLASS: AQUA #A17 ac1ccc([O-])cc1 + aHOBR = 0.67 ac1cc([O-])c(BR)cc1 + 0.33 ac1cc([O-])ccc1BR + [aH2O] TEMP3: A: 1.80E+08 B: 0.0 CLASS: AQUA #A18 ac1ccc(O)cc1 + aHONO = ac1cc(O)ccc1N=O TEMP3: A: 9.2e-3 B: 0.0 CLASS: AQUA #A19 ac1cc(O)ccc1N=O = ac1cc(O)ccc1N(=O)=O - 0.5 aO2 TEMP3: A: 3.0e-5 B: 0.0 CLASS: AQUA #A20 ac1ccc(O)cc1p + FEpp = ac1ccc(O)cc1 + FEppp TEMP3: A: 6e8 B: 0.0 CLASS: AQUA #A21 ac1cccc([O])c1 + aHO2 = ac1ccc(O)cc1 TEMP3: A: 2e9 B: 0.0 CLASS: AQUA #A21 Mvula and von Sonntag 2001 ac1cccc([O])c1 + O2m = aO=C1C=CC(=O)C=C1 - Hp TEMP3: A: 1e9 B: 0.0 CLASS: AQUA #A22 ac1cccc([O])c1 + CL2m = 0.8 ac1cc(O)c(CL)cc1 + 0.2 ac1cc(O)ccc1CL + CLm TEMP3: A: 3e3 B: 0.0 CLASS: AQUA #A23 ac1cccc([O])c1 + BR2m = 0.67 ac1cc(O)c(BR)cc1 + 0.33 ac1cc(O)ccc1BR + BRm TEMP3: A: 1.8e5 B: 0.0 CLASS: AQUA #A24 ac1cccc([O])c1 + aNO2 = 0.67 ac1cc(O)c(N(=O)=O)cc1 + 0.33 ac1cc(O)ccc1N(=O)=O TEMP3: A: 3.0E9 B: 0.0 CLASS: AQUA ac1cccc([O])c1 + ac1cccc([O])c1 = aOc2ccc(c1ccc(O)cc1)cc2 TEMP3: A: 2.45E9 B: 0.0 CLASS: AQUA #A25 ac1cc(O)c(N(=O)=O)cc1 = ac1cc(O)c(O)cc1 + aHONO PHOTMCM: I: 1.896e-06 M: 0.670 N: 0.081 CLASS: AQUA #A26 aPHENHCHD + aO2 = 0.5 ac1cc(O)c(O)cc1 + 0.5 ac1cc(O)ccc1O + aHO2 TEMP3: A: 1.2e9 B: 0.0 CLASS: AQUA #A27 aPHENHCHD + FEppp = 0.5 ac1cc(O)c(O)cc1 + 0.5 ac1cc(O)ccc1O + FEpp + Hp TEMP3: A: 7e3 B: 0.0 CLASS: AQUA #A28 aPHENHCHD + aPHENHCHD = 0.5 ac1cc(O)c(O)cc1 + 0.5 ac1cc(O)ccc1O + ac1ccc(O)cc1 + [aH2O] TEMP3: A: 1.0E+8 B: 0.0 CLASS: AQUA #A29 aPHENHCHD + aNO2 = 0.5 ac1cc(O)c(N(=O)=O)cc1 + [aH2O] + 0.5 ac1cc(O)ccc1N(=O)=O TEMP3: A: 8.2e9 B: 0.0 CLASS: AQUA #A30 ac1cc(O)c(O)cc1 + aHO = aO=C1C=CC=CC1=O + aHO2 + [aH2O] - aO2 TEMP3: A: 4.7e9 B: 0.0 CLASS: AQUA #A31 ac1cc(O)c(O)cc1 + aNO3 = ac1cc(O)c([O])cc1 + NO3m + Hp TEMP3: A: 5.20E+8 B: -4691.0 CLASS: AQUA #A32 ac1cc(O)c(O)cc1 + SO4m = ac1cc(O)c([O])cc1 + SO4mm + Hp TEMP3: A: 5.20E+8 B: -4691.0 CLASS: AQUA #A32 ac1cc(O)c(O)cc1 + aHO2 = ac1cc(O)c([O])cc1 + aH2O2 TEMP3: A: 4.70E+4 B: 0.0 CLASS: AQUA #A33 ac1cc(O)c(O)cc1 + O2m = ac1cc(O)c([O])cc1 + aH2O2 - Hp TEMP3: A: 2.70E+5 B: 0.0 CLASS: AQUA #A35 ac1cc(O)c(O)cc1 + aO3 = aO=C(O)C=CC=CC(=O)O + aH2O2 TEMP3: A: 5.2e+05 B: 0.0 CLASS: AQUA #A36 ac1cc(O)c(O)cc1 + aHONO + aHONO = aO=C1C=CC=CC1=O + aNO + aNO TEMP3: A: 4.51E0 B: 0.0 CLASS: AQUA #A37 aFEC6H4Opp = FEpp + ac1cccc([O])c1 PHOTMCM: I: 4.764e-02 M: 0.829 N: 0.291 CLASS: AQUA #A38 aFEC6H4O2p = FEpp + ac1cc(O)c([O])cc1 - Hp PHOTMCM: I: 1.343e-02 M: 0.855 N: 0.300 CLASS: AQUA #A39 ac1cc(O)ccc1O + aHO = aO=C1C=CC(=O)C=C1 + aHO2 + [aH2O] - aO2 TEMP3: A: 1.60E+10 B: 0.0 CLASS: AQUA #A40 ac1cc(O)ccc1O + aNO3 = ac1cc(O)ccc1[O] + NO3m + Hp TEMP3: A: 8.80E+8 B: 0.0 CLASS: AQUA #A41 ac1cc(O)ccc1O + SO4m = ac1cc(O)ccc1[O] + SO4mm + Hp TEMP3: A: 8.80E+8 B: 0.0 CLASS: AQUA #A42 ac1cc(O)ccc1O + aHO2 = ac1cc(O)ccc1[O] + aH2O2 TEMP3: A: 8.50E+3 B: 0.0 CLASS: AQUA #A43 ac1cc(O)ccc1O + O2m = ac1cc(O)ccc1[O] + aH2O2 - Hp TEMP3: A: 1.70E+7 B: 0.0 CLASS: AQUA #A44 ac1cc(O)ccc1O + aO3 = aO=C1C=CC(=O)C=C1 + aH2O2 TEMP3: A: 1.8e+06 B: 0.0 CLASS: AQUA #A45 aO=C1C=CC=CC1=O + aHO = aO=C(O)C=CC=CC(=O)O + aHO2 - aO2 TEMP3: A: 6.6e9 B: 0.0 CLASS: AQUA #A46 aO=C1C=CC=CC1=O + NO2m = ac1c(O)c(O)cc(N(=O)=O)c1 + OHm TEMP3: A: 1.16e1 B: 0.0 CLASS: AQUA #A47 aO=C1C=CC(=O)C=C1 + aHO = aO=C(O)C=CC(=O)O + aO=CC=O + aHO2 - aO2 TEMP3: A: 6.6e9 B: 0.0 CLASS: AQUA #A48 aO=C1C=CC(=O)C=C1 + aNO3 = aO=C(O)C=CC(=O)O + aO=CC=O + aHO2 + Hp + NO3m - aO2 TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA #A49 aO=C1C=CC(=O)C=C1 + SO4m = aO=C(O)C=CC(=O)O + aO=CC=O + aHO2 + Hp + SO4mm - aO2 TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA #A50 ac1cc(O)c([O])cc1 + FEpp + Hp = ac1cc(O)c(O)cc1 + FEppp TEMP3: A: 1.5e5 B: 0.0 CLASS: AQUA #A51 ac1cc(O)c([O])cc1 + FEppp = aO=C1C=CC=CC1=O + FEpp + Hp TEMP3: A: 7.0e5 B: 0.0 CLASS: AQUA #A52 ac1cc(O)c([O])cc1 + ac1cc(O)c([O])cc1 = aO=C1C=CC=CC1=O + ac1cc(O)c(O)cc1 TEMP3: A: 1.09e+9 B: 0.0 CLASS: AQUA #A53 ac1cc(O)ccc1[O] + FEpp + Hp = ac1cc(O)ccc1O + FEppp TEMP3: A: 1.5e5 B: 0.0 CLASS: AQUA #A54 ac1cc(O)ccc1[O] + FEppp = aO=C1C=CC(=O)C=C1 + FEpp + Hp TEMP3: A: 7.0e5 B: 0.0 CLASS: AQUA #A55 ac1cc(O)ccc1[O] + ac1cc(O)ccc1[O] = aO=C1C=CC(=O)C=C1 + ac1cc(O)ccc1O TEMP3: A: 1.09e+9 B: 0.0 CLASS: AQUA #A56 ac1cc([O-])c(CL)cc1 + aHOCL = 0.7 ac1c(CL)c([O-])c(CL)cc1 + 0.3 ac1cc([O-])c(CL)cc1CL + [aH2O] TEMP3: A: 2.42E+03 B: 0.0 CLASS: AQUA #A57 ac1cc(O)ccc1CL + aHOCL = ac1cc(O)c(CL)cc1CL + [aH2O] TEMP3: A: 2.00E-02 B: 0.0 CLASS: AQUA #A58 ac1cc([O-])ccc1CL + aHOCL = ac1cc([O-])c(CL)cc1CL + [aH2O] TEMP3: A: 2.67E+03 B: 0.0 CLASS: AQUA #A59 ac1c(CL)c([O-])c(CL)cc1 + aHOCL = ac1c(CL)c([O-])c(CL)cc1CL + [aH2O] TEMP3: A: 1.94E+02 B: 0.0 CLASS: AQUA #A60 ac1cc([O-])c(CL)cc1CL + aHOCL = ac1c(CL)c([O-])c(CL)cc1CL + [aH2O] TEMP3: A: 3.03E+02 B: 0.0 CLASS: AQUA #A61 ac1cc([O-])c(BR)cc1 + aHOBR = 0.7 ac1c(BR)c([O-])c(BR)cc1 + 0.3 ac1cc([O-])c(BR)cc1BR + [aH2O] TEMP3: A: 6.40E+06 B: 0.0 CLASS: AQUA #A62 ac1cc([O-])ccc1BR + aHOBR = ac1cc([O-])c(BR)cc1BR + [aH2O] TEMP3: A: 4.80E+06 B: 0.0 CLASS: AQUA #A63 ac1c(BR)c(O)c(BR)cc1 + aHOBR = ac1c(BR)c(O)c(BR)cc1BR + [aH2O] TEMP3: A: 1.70E+04 B: 0.0 CLASS: AQUA #A64 ac1c(BR)c([O-])c(BR)cc1 + aHOBR = ac1c(BR)c([O-])c(BR)cc1BR + [aH2O] TEMP3: A: 4.80E+05 B: 0.0 CLASS: AQUA #A65 ac1cc(O)c(BR)cc1BR + aHOBR = ac1c(BR)c(O)c(BR)cc1BR + [aH2O] TEMP3: A: 1.20E+04 B: 0.0 CLASS: AQUA #A66 ac1cc([O-])c(BR)cc1BR + aHOBR = ac1c(BR)c([O-])c(BR)cc1BR + [aH2O] TEMP3: A: 8.90E+05 B: 0.0 CLASS: AQUA #A67 ac1cccc(O)c1C + aHO = ac1ccc(O)c(O)c1C + aHO2 - aO2 TEMP3: A: 1.1e10 B: 0.0 CLASS: AQUA #A68 ac1cccc(O)c1C + aNO3 = ac1ccc(O)cc1Cp + NO3m TEMP3: A: 1.1E9 B: 0.0 CLASS: AQUA #A69 ac1cccc(O)c1C + SO4m = ac1ccc(O)cc1Cp + SO4mm TEMP3: A: 3.4E9 B: -2000.0 CLASS: AQUA #A70 ac1cccc(O)c1C + CL2m = ac1ccc(O)cc1Cp + 2 CLm TEMP3: A: 4.3E7 B: 0.0 CLASS: AQUA #A71 ac1cccc(O)c1C + BR2m = ac1ccc(O)cc1Cp + 2 BRm TEMP3: A: 4.3E6 B: 0.0 CLASS: AQUA #A72 ac1cccc([O-])c1C + aNO2 = ac1cccc([O])c1C + NO2m TEMP3: A: 3.4E7 B: 0.0 CLASS: AQUA #A73 NO2p + ac1cccc(O)c1C = ac1ccc(N(=O)=O)c(O)c1C + Hp TEMP3: A: 4.07E+5 B: 0.0 CLASS: AQUA #A74 aO3 + ac1cccc(O)c1C = ac1ccc(O)c(O)c1C TEMP3: A: 5.48E+4 B: -5300.0 CLASS: AQUA #A75 ac1cccc(O)c1C + aHONO = ac1ccc(N=O)c(O)c1C TEMP3: A: 9.2e-3 B: 0.0 CLASS: AQUA #A76 ac1ccc(N=O)c(O)c1C = ac1ccc(N(=O)=O)c(O)c1C - 0.5 aO2 TEMP3: A: 3.0e-5 B: 0.0 CLASS: AQUA #A77 ac1ccc(O)cc1Cp + FEpp = ac1cccc(O)c1C + FEppp TEMP3: A: 6.0E8 B: 0.0 CLASS: AQUA #A78 aCRESHCHD + aO2 = 0.4 aHO2 + 0.4 ac1ccc(O)c(O)c1C + 0.6 aCRESHCHDOX TEMP3: A: 2e6 B: 0.0 CLASS: AQUA #A79 aCRESHCHD + FEppp = ac1ccc(O)c(O)c1C + FEpp + Hp TEMP3: A: 7.0E3 B: 0.0 CLASS: AQUA #A80 aCRESHCHD + aNO2 = ac1ccc(N(=O)=O)c(O)c1C + [aH2O] TEMP3: A: 8.2E9 B: 0.0 CLASS: AQUA #A81 aCRESHCHD + aCRESHCHD = ac1ccc(O)c(O)c1C + ac1cccc(O)c1C + [aH2O] TEMP3: A: 1.0E+8 B: 0.0 CLASS: AQUA #A82 aCRESHCHDOX + aCRESHCHDOX = 1.36 aCC(=O)C=CC(=O)O + 1.36 aO=CC=O + 0.64 aO=C1C=CC(=O)C=C1C + 2 aHO2 TEMP3: A: 1.00E+06 B: 0.0 CLASS: AQUA #A83 aCRESHCHDOX = 0.6 aO=CC=O + 0.4 aCC(=O)C=CC=O + 0.2 aCC(O)C=CC(=O)O + 0.4 aCC(=O)C=O + 0.2 aO=CC=CC=O + 0.2 aO=C(O)C=CC=O + aHO2 + aHO2 TEMP3: A: 2.00E+02 B: 0.0 CLASS: AQUA #A84 ac1cccc([O])c1C + aHO2 = ac1cccc(O)c1C TEMP3: A: 2.0E9 B: 0.0 CLASS: AQUA #A84 ac1cccc([O])c1C + O2m = aO=C1C=CC(=O)C=C1C - Hp TEMP3: A: 1.0E9 B: 0.0 CLASS: AQUA #A85 ac1cccc([O])c1C + aNO2 = ac1ccc(N(=O)=O)c(O)c1C TEMP3: A: 3.0E9 B: 0.0 CLASS: AQUA ac1cccc([O])c1C + ac1cccc([O])c1C = aCc2c(O)cc(c1ccc(C)c(O)c1)cc2 TEMP3: A: 2.45E9 B: 0.0 CLASS: AQUA #A86 ac1ccc(O)c(O)c1C + aHO = aO=C1C=CC(=O)C=C1C + aHO2 TEMP3: A: 1.6e10 B: 0.0 CLASS: AQUA #A87 aO=C1C=CC(=O)C=C1C + aHO = aO=C(O)C(C)=CC=CC(=O)O + aHO2 TEMP3: A: 2.0e10 B: 0.0 CLASS: AQUA #A88 ac1cc(O)ccc1N(=O)=O + aHO = 0.7 aHONO + 0.7 ac1cc(O)ccc1[O] + 0.3 aNIPHEHCHD TEMP3: A: 3.8e9 B: 0.0 CLASS: AQUA #A89 ac1cc(O)ccc1N(=O)=O + aNO3 = aNIPHEHCHD + NO3m + Hp TEMP3: A: 7.7e8 B: 0.0 CLASS: AQUA #A90 ac1cc(O)ccc1N(=O)=O + SO4m = aNIPHEHCHD + SO4mm + Hp TEMP3: A: 7.7e8 B: 0.0 CLASS: AQUA #A91 ac1cc(O)ccc1N(=O)=O + aHOBR = ac1cc(O)c(BR)cc1N(=O)=O + [aH2O] TEMP3: A: 9.2e3 B: 0.0 CLASS: AQUA #A92 ac1cc(O)c(N(=O)=O)cc1 + aHO = 0.16 ac1cc(O)c(O)cc1 + 0.16 aNO2 + 0.84 aNIPHEHCHD TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A93 ac1cc(O)c(N(=O)=O)cc1 + aNO3 = aNIPHEHCHD + Hp + NO3m TEMP3: A: 8.3e8 B: 0.0 CLASS: AQUA #A94 ac1cc(O)c(N(=O)=O)cc1 + SO4m = aNIPHEHCHD + Hp + SO4mm TEMP3: A: 8.3e8 B: 0.0 CLASS: AQUA #A95 ac1c(O)c(O)cc(N(=O)=O)c1 + aHO = aNICATHCHD TEMP3: A: 1.0e10 B: 0.0 CLASS: AQUA # ac1c(O)c(N(=O)=O)cc(N(=O)=O)c1 + aHO = ac1c(O)c(O)cc(N(=O)=O)c1 + aNO2 TEMP3: A: 1.76e9 B: 0.0 CLASS: AQUA #A97 ac1c(O)c(N(=O)=O)cc(N(=O)=O)c1 = ac1c(O)c(O)cc(N(=O)=O)c1 + aHONO PHOTMCM: I: 1.675e-06 M: 0.846 N: 0.096 CLASS: AQUA #A98 ac1c([O-])c(N(=O)=O)cc(N(=O)=O)c1 + aHO = ac1c([O-])c(O)cc(N(=O)=O)c1 + aNO2 TEMP3: A: 2.33e9 B: 0.0 CLASS: AQUA #A99 ac1c([O-])c(N(=O)=O)cc(N(=O)=O)c1 = ac1c([O-])c(O)cc(N(=O)=O)c1 + aHONO PHOTMCM: I: 1.000e-05 M: 0.546 N: 0.117 CLASS: AQUA #A100 ac1ccc(N(=O)=O)c(O)c1C + aHO = 0.16 ac1ccc(O)c(O)c1C + 0.16 aNO2 + 0.84 aNICREHCHD TEMP3: A: 1.05e10 B: 0.0 CLASS: AQUA #A101 ac1ccc(N(=O)=O)c(O)c1C + aNO3 = aNICREHCHD + Hp + NO3m TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA #A100 ac1ccc(N(=O)=O)c(O)c1C + SO4m = aNICREHCHD + Hp + SO4mm TEMP3: A: 1.0e8 B: 0.0 CLASS: AQUA #A101 ac1ccc(N(=O)=O)c(O)c1C + CL2m = aNICREHCHD + Hp + 2 CLm TEMP3: A: 1.5e8 B: 0.0 CLASS: AQUA #A102 ac1ccc(N(=O)=O)c(O)c1C = ac1ccc(O)c(O)c1C + aHONO PHOTMCM: I: 1.896e-06 M: 0.670 N: 0.081 CLASS: AQUA #A103 aNIPHEHCHD + aO2 = aHO2 + ac1c(O)c(O)cc(N(=O)=O)c1 TEMP3: A: 2.0e6 B: 0.0 CLASS: AQUA #A104 aNIPHEHCHD + FEppp = ac1c(O)c(O)cc(N(=O)=O)c1 + FEpp + Hp TEMP3: A: 7.0e3 B: 0.0 CLASS: AQUA #A105 aNIPHEHCHD + aNO2 = ac1c(O)c(N(=O)=O)cc(N(=O)=O)c1 + [aH2O] TEMP3: A: 1.0E+7 B: 0.0 CLASS: AQUA #A106 aNIPHEHCHD + aNIPHEHCHD = ac1c(O)c(O)cc(N(=O)=O)c1 + ac1cc(O)c(N(=O)=O)cc1 + [aH2O] TEMP3: A: 5.0E+8 B: 0.0 CLASS: AQUA #A107 aNICATHCHD + aO2 = aNICATO2 TEMP3: A: 2.0e6 B: 0.0 CLASS: AQUA #A108 aNICATO2 + aNICATO2 = aO=C(O)C=CC(=O)O + aNO2 + aO=C(O)C=O + aHO2 + aO=C(O)C=CC(=O)O + aNO2 + aO=C(O)C=O + aHO2 TEMP3: A: 1.0e6 B: 0.0 CLASS: AQUA #A109 aNICATO2 = aO=C(O)C=CC(=O)O + aNO2 + aO=CC=O + aHO2 + aHO2 TEMP3: A: 2.0e2 B: 0.0 CLASS: AQUA #A110 aNICREHCHD + aO2 = 0.6 aNICRHCHDOX + 0.4 aHO2 + 0.4 ac1cc(N(=O)=O)c(O)c(O)c1C TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A111 aNICREHCHD + FEppp = ac1cc(N(=O)=O)c(O)c(O)c1C + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A112 aNICREHCHD + aNO2 = ac1c(N(=O)=O)cc(N(=O)=O)c(O)c1C + [aH2O] TEMP3: A: 1.0E+7 B: 0.0 CLASS: AQUA #A113 aNICREHCHD + aNICREHCHD = ac1cc(N(=O)=O)c(O)c(O)c1C + ac1ccc(N(=O)=O)c(O)c1C + [aH2O] TEMP3: A: 1.0E+8 B: 0.0 CLASS: AQUA #A97 ac1c(N(=O)=O)cc(N(=O)=O)c(O)c1C = ac1cc(N(=O)=O)c(O)c(O)c1C + aHONO PHOTMCM: I: 1.675e-06 M: 0.846 N: 0.096 CLASS: AQUA #A99 ac1c(N(=O)=O)cc(N(=O)=O)c([O-])c1C = ac1cc(N(=O)=O)c([O-])c(O)c1C + aHONO PHOTMCM: I: 1.000e-05 M: 0.546 N: 0.117 CLASS: AQUA #A114 aNICRHCHDOX + aNICRHCHDOX = aCC(=O)C=CC(=O)O + aCC(=O)C=CC(=O)O + aO=CC=O + aO=CC=O + aNO2 + aNO2 TEMP3: A: 1.0E+6 B: 0.0 CLASS: AQUA #A115 aNICRHCHDOX = 0.2 aCC(O)C=CC(=O)O + 0.4 aCC(=O)C=CC=O + 0.6 aO=CC=O + 0.4 aCC(=O)C=O + 0.2 aO=CC=CC=O + 0.2 aO=C(O)C=CC=O + aNO2 + aHO2 + aHO2 TEMP3: A: 2.0E+2 B: 0.0 CLASS: AQUA #A116 ac1ccccc1CO + aHO = 0.04 ac1ccc(O)cc1 + 0.04 aC=O + 0.81 aALKHCHD + 0.15 ac1ccccc1[C]O + 0.19 [aH2O] TEMP3: A: 6.4E9 B: 0.0 CLASS: AQUA #A117 ac1ccccc1CO + aNO3 = ac1ccccc1[C]O + Hp + NO3m TEMP3: A: 4.5E8 B: 0.0 CLASS: AQUA #A118 ac1ccccc1CO + SO4m = ac1ccccc1COp + SO4mm TEMP3: A: 3.2E9 B: 0.0 CLASS: AQUA #A119 aALKHCHD + aO2 = 0.4 ac1cccc(O)c1CO + 0.4 aHO2 + 0.6 aALKHCHDOX TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A120 aALKHCHD + FEppp = ac1cccc(O)c1CO + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A121 aALKHCHD + aALKHCHD = ac1cccc(O)c1CO + ac1ccccc1CO + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A122 aALKHCHDOX + aALKHCHDOX = 1.2 aO=CC=O + 0.8 aOCC(=O)C=O + 0.8 aO=CC=CC(=O)CO + 0.4 aO=C(O)C=CC(O)CO + 0.4 aO=CC=CC=O + 0.4 aOCC=CC(=O)O + 2 aHO2 TEMP3: A: 7.3E8 B: 0.0 CLASS: AQUA #A123 ac1ccccc1COp = ac1ccccc1[C]O + Hp TEMP3: A: 5.0E7 B: 0.0 CLASS: AQUA #A124 ac1ccccc1[C]O + aO2 = ac1ccccc1C=O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A125 ac1cccc(O)c1CO + aHO = 0.14 ac1cccc(O)c1[C]O + 0.86 aALKOHHCHD TEMP3: A: 5.27E9 B: 0.0 CLASS: AQUA #A126 ac1cccc(O)c1CO + CL2m = aALKOHHCHD + CLm + CLm + Hp TEMP3: A: 2.8E8 B: 0.0 CLASS: AQUA #A127 ac1cccc(O)c1[C]O + aO2 = ac1cccc(O)c1C=O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A128 aALKOHHCHD + aO2 = 0.4 ac1ccc(O)c(O)c1CO + 0.4 aHO2 + 0.6 aALKOHHCHDOX TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A129 aALKOHHCHD + FEppp = ac1ccc(O)c(O)c1CO + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A130 aALKOHHCHD + aALKHCHD = ac1cccc(O)c1CO + ac1ccc(O)c(O)c1CO + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A131 aALKOHHCHDOX + aALKOHHCHDOX = 1.36 aOCC(=O)C=CC(=O)O + 1.36 aO=CC=O + aHO2 + 0.64 aO=C1C=CC(=O)C=C1CO + aHO2 TEMP3: A: 1.0E6 B: 0.0 CLASS: AQUA #A132 aALKOHHCHDOX = 0.6 aO=CC=O + 0.4 aOCC(=O)C=O + 0.4 aO=CC=CC(=O)CO + 0.2 aO=C(O)C=CC(O)CO + 0.2 aO=CC=CC=O + 0.2 aOCC=CC(=O)O + 2 aHO2 TEMP3: A: 2.0E2 B: 0.0 CLASS: AQUA #A133 ac1ccc(O)c(O)c1CO + aHO = ac1ccc(O)c(O)c1[C]O TEMP3: A: 5.00E9 B: 0.0 CLASS: AQUA #A134 ac1ccc(O)c(O)c1[C]O + aO2 = ac1ccc(O)c(O)c1C=O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A135 ac1ccccc1C=O + aHO = 0.75 aALDHCHD + 0.25 ac1ccc(O[O])cc1 + 0.25 aCO TEMP3: A: 2.6e9 B: 0.0 CLASS: AQUA #A136 ac1ccccc1C(O)O + aHO = ac1ccccc1[C](O)O + [aH2O] TEMP3: A: 2.6e9 B: 0.0 CLASS: AQUA #A137 ac1ccccc1C(O)O + aNO3 = 0.8 ac1ccccc1[C](O)O + 0.2 ac1ccccc1C(O)Op + NO3m + 0.8 Hp TEMP3: A: 7.1e8 B: 0.0 CLASS: AQUA #A138 ac1ccccc1C(O)O + SO4m = 0.8 ac1ccccc1[C](O)O + 0.2 ac1ccccc1C(O)Op + SO4mm + 0.8 Hp TEMP3: A: 7.1e8 B: 0.0 CLASS: AQUA #A139 aALDHCHD + aO2 = 0.4 ac1cccc(O)c1C=O + 0.4 aHO2 + 0.6 aALDHCHDOX TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A140 aALDHCHD + FEppp = ac1cccc(O)c1C=O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A141 aALDHCHD + aALDHCHD = ac1cccc(O)c1C=O + ac1ccccc1C=O + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A142 aALDHCHDOX + aALDHCHDOX = 1.2 aO=CC=O + 0.8 aO=CC(=O)C=O + 0.8 aO=CC=CC(=O)C=O + 0.4 aO=C(O)C=CC(O)C=O + 0.4 aO=CC=CC=O + 0.4 aO=C(O)C=CC=O + 2 aHO2 TEMP3: A: 7.3E8 B: 0.0 CLASS: AQUA #A143 ac1ccccc1C(O)Op = ac1ccccc1[C](O)O + Hp TEMP3: A: 5.0E7 B: 0.0 CLASS: AQUA #A144 ac1ccccc1[C](O)O + aO2 = ac1ccccc1C(=O)O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A145 ac1cccc(O)c1C=O + aHO = 0.33 ac1cccc(O)c1O[O] + 0.33 aCO + 0.67 aALDOHHCHD TEMP3: A: 1.21e10 B: 0.0 CLASS: AQUA #A146 ac1cccc(O)c1C(O)O + aHO = ac1cccc(O)c1[C](O)O + [aH2O] TEMP3: A: 1.21e10 B: 0.0 CLASS: AQUA #A147 ac1cccc(O)c1C=O + aNO3 = ac1cccc(O)c1C=Op + NO3m TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A148 ac1cccc(O)c1C(O)O + aNO3 = ac1cccc(O)c1C(O)Op + NO3m TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A149 ac1cccc(O)c1C=O + SO4m = ac1cccc(O)c1C=Op + SO4mm TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A150 ac1cccc(O)c1C(O)O + SO4m = ac1cccc(O)c1C(O)Op + SO4mm TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A151 ac1cccc(O)c1C=Op = ac1cccc(O)c1O[O] + aCO + Hp TEMP3: A: 5.0e7 B: 0.0 CLASS: AQUA #A152 ac1cccc(O)c1C(O)Op = ac1cccc(O)c1[C](O)O + Hp TEMP3: A: 5.0e7 B: 0.0 CLASS: AQUA #A153 ac1cccc(O)c1[C](O)O + aO2 = ac1cccc(O)c1C(=O)O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A154 aALDOHHCHD + aO2 = 0.4 ac1ccc(O)c(O)c1C=O + 0.4 aHO2 + 0.6 aALDOHHCHDOX TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A155 aALDOHHCHD + FEppp = ac1ccc(O)c(O)c1C=O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A156 aALDOHHCHD + aALDOHHCHD = ac1cccc(O)c1C=O + ac1ccc(O)c(O)c1C=O + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A157 aALDOHHCHDOX + aALDOHHCHDOX = 1.36 aO=CC(=O)C=CC(=O)O + 1.36 aO=CC=O + aHO2 + 0.64 aO=C1C=CC(=O)C=C1C=O + aHO2 TEMP3: A: 1.0E6 B: 0.0 CLASS: AQUA #A158 aALDOHHCHDOX = 0.6 aO=CC=O + 0.4 aO=CC(=O)C=O + 0.4 aO=CC=CC(=O)C=O + 0.2 aO=C(O)C=CC(O)C=O + 0.2 aO=CC=CC=O + 0.2 aOCC=CC(=O)O + 2 aHO2 TEMP3: A: 2.0E2 B: 0.0 CLASS: AQUA #A159 ac1ccc(O)c(O)c1C(O)O + aHO = ac1ccc(O)c(O)c1[C](O)O TEMP3: A: 1.0E10 B: 0.0 CLASS: AQUA #A160 ac1ccc(O)c(O)c1[C](O)O + aO2 = ac1ccc(O)c(O)c1C(=O)O + aHO2 TEMP3: A: 2.0e9 B: 0.0 CLASS: AQUA #A161 ac1ccccc1C(=O)O + aHO = aACIDHCHD TEMP3: A: 1.8e9 B: 0.0 CLASS: AQUA #A162 ac1ccccc1C(=O)O + aNO3 = aACIDHCHD + NO3m + Hp TEMP3: A: 6.5e7 B: -1300.0 CLASS: AQUA #A163 ac1ccccc1C(=O)O + SO4m = aACIDHCHD + SO4mm + Hp TEMP3: A: 6.5e7 B: -1300.0 CLASS: AQUA #A164 ac1ccccc1C(=O)O + aCL = aACIDCLCHD TEMP3: A: 1.8e10 B: 0.0 CLASS: AQUA #A165 ac1ccccc1C(=O)O + CL2m = aACIDCLCHD + CLm TEMP3: A: 2.0e5 B: 0.0 CLASS: AQUA #A166 ac1ccccc1C(=O)[O-] + aHO = 0.93 aACIDHCHDm + 0.07 ac1ccc(O[O])cc1 + 0.07 aCO2 + 0.07 OHm TEMP3: A: 5.9e9 B: 0.0 CLASS: AQUA #A167 ac1ccccc1C(=O)[O-] + aNO3 = ac1ccc(O[O])cc1 + NO3m + aCO2 TEMP3: A: 1.2e9 B: 0.0 CLASS: AQUA #A168 ac1ccccc1C(=O)[O-] + SO4m = ac1ccc(O[O])cc1 + SO4mm + aCO2 TEMP3: A: 1.2e9 B: 0.0 CLASS: AQUA #A169 ac1ccccc1C(=O)[O-] + CL2m = ac1ccc(O[O])cc1 + CLm + CLm + aCO2 TEMP3: A: 2.0e6 B: 0.0 CLASS: AQUA #A170 aACIDHCHD + aO2 = ac1cccc(O)c1C(=O)O + aHO2 TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A171 aACIDHCHD + FEppp = ac1cccc(O)c1C(=O)O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A172 aACIDHCHD + aACIDHCHD = ac1cccc(O)c1C(=O)O + ac1ccccc1C(=O)O + [aH2O] TEMP3: A: 3.95E8 B: 0.0 CLASS: AQUA #A173 aACIDHCHDm + aO2 = ac1cccc(O)c1C(=O)[O-] + aHO2 TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A174 aACIDHCHDm + FEppp = ac1cccc(O)c1C(=O)[O-] + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A175 aACIDHCHDm + aACIDHCHDm = ac1cccc(O)c1C(=O)[O-] + ac1ccccc1C(=O)[O-] + [aH2O] TEMP3: A: 3.95E8 B: 0.0 CLASS: AQUA #A176 aACIDCLCHD + aO2 = ac1cccc(CL)c1C(=O)O + aHO2 TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A177 aACIDCLCHD + FEppp = ac1cccc(CL)c1C(=O)O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A178 aACIDCLCHD + aACIDCLCHD = ac1cccc(CL)c1C(=O)O + ac1ccccc1C(=O)O + aHCL TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A179 ac1ccc(O[O])cc1 + ac1ccc(O[O])cc1 = ac1cccc([O])c1 + ac1cccc([O])c1 TEMP3: A: 1.0E6 B: 0.0 CLASS: AQUA #A180 ac1cccc(O)c1C(=O)O + aHO = aSAHCHD TEMP3: A: 2.2e10 B: 0.0 CLASS: AQUA #A181 ac1cccc(O)c1C(=O)O + aNO3 = aSAHCHD + NO3m + Hp TEMP3: A: 1.5e9 B: 0.0 CLASS: AQUA #A182 ac1cccc(O)c1C(=O)O + SO4m = aSAHCHD + SO4mm + Hp TEMP3: A: 1.5e9 B: 0.0 CLASS: AQUA #A183 ac1cccc(O)c1C(=O)O + CL2m = aSAHCHD + CLm + CLm + Hp TEMP3: A: 1.1e8 B: 0.0 CLASS: AQUA #A184 ac1cccc(O)c1C(=O)O + aBR2 = ac1ccc(BR)c(O)c1C(=O)O + BRm + Hp TEMP3: A: 4.4e9 B: -4030.0 CLASS: AQUA #A185 ac1cccc(O)c1C(=O)O + aO3 = ac1ccc(O)c(O)c1C(=O)O TEMP3: A: 2.0e2 B: 0.0 CLASS: AQUA #A186 Santos et al. 2016 ac1cccc(O)c1C(=O)[O-] + aHO = 0.93 aSAHCHDm + 0.07 ac1cc(O)ccc1O + 0.07 aO=[C][O-] TEMP3: A: 1.6e10 B: 0.0 CLASS: AQUA #A187 ac1cccc(O)c1C(=O)[O-] + aNO3 = ac1cccc(O)c1O[O] + NO3m + aCO2 TEMP3: A: 1.6e9 B: 0.0 CLASS: AQUA #A188 ac1cccc(O)c1C(=O)[O-] + SO4m = ac1cccc(O)c1O[O] + SO4mm + aCO2 TEMP3: A: 1.6e9 B: 0.0 CLASS: AQUA #A189 ac1cccc(O)c1C(=O)[O-] + aO3 = ac1ccc(O)c(O)c1C(=O)[O-] + aO2 TEMP3: A: 1.78e5 B: 0.0 CLASS: AQUA #A190 aFEHOC6H4CO2pp = FEpp + ac1cccc(O)c1O[O] + aCO2 PHOTMCM: I: 4.764e-02 M: 0.829 N: 0.291 CLASS: AQUA #A191 aSAHCHD + aO2 = 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.25 ac1ccc(O)c(O)c1C(=O)O + 0.25 aHO2 TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A192 aSAHCHD + FEppp = 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.25 ac1ccc(O)c(O)c1C(=O)O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A193 aSAHCHD + aSAHCHD = ac1cccc(O)c1C(=O)O + 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.25 ac1ccc(O)c(O)c1C(=O)O + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A194 aSAHCHDm + aO2 = 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.75 O2m + 0.25 ac1ccc(O)c(O)c1C(=O)[O-] + 0.25 aHO2 - 0.75 Hp TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A195 aSAHCHDm + FEppp = 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.25 ac1ccc(O)c(O)c1C(=O)[O-] + FEpp + 0.25 Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A196 aSAHCHDm + aSAHCHDm = ac1cccc(O)c1C(=O)[O-] + 0.75 ac1cccc(O)c1O[O] + 0.75 aCO2 + 0.25 ac1ccc(O)c(O)c1C(=O)[O-] + [aH2O] - 0.75 Hp TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A197 ac1cccc(O)c1O[O] + ac1cccc(O)c1O[O] = ac1cc(O)c([O])cc1 + ac1cc(O)c([O])cc1 + aO2 TEMP3: A: 1.0e6 B: 0.0 CLASS: AQUA #A198 ac1ccc(O)c(O)c1C(=O)O + aHO = aTRIACIDHCHD TEMP3: A: 8.0e9 B: 0.0 CLASS: AQUA #A199 product est., Bielski et al. 1985 ac1ccc(O)c(O)c1C(=O)O + aHO2 = aTRIACIDHCHD + aH2O2 - Hp TEMP3: A: 3.9e4 B: 0.0 CLASS: AQUA #A200 aTRIACIDHCHD + aO2 = ac1cc(O)c(O)c(O)c1C(=O)O + aHO2 TEMP3: A: 2.0E6 B: 0.0 CLASS: AQUA #A201 aTRIACIDHCHD + FEppp = ac1cc(O)c(O)c(O)c1C(=O)O + FEpp + Hp TEMP3: A: 7.0E+3 B: 0.0 CLASS: AQUA #A202 aTRIACIDHCHD + aTRIACIDHCHD = ac1cc(O)c(O)c(O)c1C(=O)O + ac1ccc(O)c(O)c1C(=O)O + [aH2O] TEMP3: A: 1.0E8 B: 0.0 CLASS: AQUA #A203 ac1cc(O)c(O)c(O)c1C(=O)O + aHO = ac1cc(O)c(O)c(O)c1O[O] + aCO2 TEMP3: A: 6.4e9 B: 0.0 CLASS: AQUA #A204 ac1cc(O)c(O)c(O)c1C(=O)O + aNO3 = ac1cc(O)c(O)c(O)c1O[O] + NO3m + Hp + aCO2 TEMP3: A: 6.3e8 B: 0.0 CLASS: AQUA #A205 ac1cc(O)c(O)c(O)c1C(=O)O + SO4m = ac1cc(O)c(O)c(O)c1O[O] + SO4mm + Hp + aCO2 TEMP3: A: 6.3e8 B: 0.0 CLASS: AQUA #A206 ac1cc(O)c(O)c(O)c1C(=O)O + CL2m = ac1cc(O)c(O)c(O)c1O[O] + CLm + CLm + aCO2 + Hp TEMP3: A: 1.9e9 B: 0.0 CLASS: AQUA #A207 ac1cc(O)c(O)c(O)c1C(=O)O + aO3 = aO=C(O)C(O)=C(C(=O)O)C=CC(=O)O + aH2O2 TEMP3: A: 9.7e4 B: 0.0 CLASS: AQUA #A208 ac1cc(O)c(O)c(O)c1C(=O)[O-] + aHO = ac1cc(O)c(O)c(O)c1O[O] + aCO2 + OHm TEMP3: A: 1.1e10 B: 0.0 CLASS: AQUA #A209 ac1cc(O)c(O)c(O)c1C(=O)[O-] + aNO3 = ac1cc(O)c(O)c(O)c1O[O] + NO3m + aCO2 TEMP3: A: 2.9e9 B: 0.0 CLASS: AQUA #A210 ac1cc(O)c(O)c(O)c1C(=O)[O-] + SO4m = ac1cc(O)c(O)c(O)c1O[O] + SO4mm + aCO2 TEMP3: A: 2.9e9 B: 0.0 CLASS: AQUA #A211 ac1cc(O)c(O)c(O)c1C(=O)[O-] + BR2m = ac1cc(O)c(O)c(O)c1O[O] + BRm + BRm + aCO2 TEMP3: A: 3.3e9 B: 0.0 CLASS: AQUA #A212 ac1cc(O)c(O)c(O)c1C(=O)[O-] + aO3 = aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)O + aH2O2 TEMP3: A: 4.7e5 B: 0.0 CLASS: AQUA #A213 ac1cc(O)c(O)c(O)c1O[O] + ac1cc(O)c(O)c(O)c1O[O] = ac1cc(O)c(O)c(O)c1[O] + ac1cc(O)c(O)c(O)c1[O] TEMP3: A: 1.0e6 B: 0.0 CLASS: AQUA #A214 ac1cc(O)c(O)c(O)c1[O] + ac1cc(O)c(O)c(O)c1[O] = aO=C1C(O)=C(O)C(=O)C=C1 + ac1c(O)c(O)c(O)c(O)c1 TEMP3: A: 1.09e9 B: 0.0 CLASS: AQUA #A215 ac1c(O)c(O)c(O)c(O)c1 + aHO = aO=C1C(O)=C(O)C(=O)C=C1 + aHO2 TEMP3: A: 1.0e10 B: 0.0 CLASS: AQUA #A216 aO=C1C(O)=C(O)C(=O)C=C1 + aHO = aO=C(O)C(=O)C=CC(=O)C(=O)O + aHO2 TEMP3: A: 2.0e8 B: 0.0 COMMENT END Aromatic core COMMENT Organic extension CLASS: HENRY #Uo00001 CC(=O)C(O)C(O)C=O = aCC(=O)C(O)C(O)C=O TEMP3: A: 2.248E+04 B: 0.0 CLASS: DISS #E35 aO=C(O)C=CC=CC(=O)O = aO=C(O)C=CC=CC(=O)[O-] + Hp DCONST: A: 2.00E-3 B: 5.00E+10 CLASS: DISS #E36 aO=C(O)C=CC=CC(=O)[O-] = aO=C([O-])C=CC=CC(=O)[O-] + Hp DCONST: A: 2.19E-5 B: 5.00E+10 CLASS: DISS #E37 aO=C(O)C(C)=CC=CC(=O)O = aO=C([O-])C(C)=CC=CC(=O)O + Hp DCONST: A: 1.02E-4 B: 5.00E+10 CLASS: DISS #E38 aO=C([O-])C(C)=CC=CC(=O)O = aO=C([O-])C(C)=CC=CC(=O)[O-] + Hp DCONST: A: 1.74E-5 B: 5.00E+10 CLASS: DISS aO=C(O)C=CC(O)OO = aO=C([O-])C=CC(O)OO + Hp DCONST: A: 1.23E-4 B: 5.00E+10 CLASS: DISS aO=C(O)C(O)(OO)C = aO=C([O-])C(O)(OO)C + Hp DCONST: A: 2.04E-3 B: 5.00E+10 CLASS: DISS #E39 aO=C(O)C(O)=C(C(=O)O)C=CC(=O)O = aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)O + Hp DCONST: A: 3.02E-3 B: 5.00E+10 CLASS: DISS aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)O = aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)[O-] + Hp DCONST: A: 1.55E-4 B: 5.00E+10 CLASS: DISS aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)[O-] = aO=C([O-])C(O)=C(C(=O)[O-])C=CC(=O)[O-] + Hp DCONST: A: 5.75E-6 B: 5.00E+10 CLASS: DISS aCC(=O)C=CC(=O)O = aCC(=O)C=CC(=O)[O-] + Hp DCONST: A: 5.89E-4 B: 5.00E+10 CLASS: DISS aCC(O)C=CC(=O)O = aCC(O)C=CC(=O)[O-] + Hp DCONST: A: 2.4E-5 B: 5.00E+10 CLASS: DISS #Zhao et al. 2012 aCC(=O)C=O + aH2O2 = aCC(=O)C(O)OO DCONST: A: 4.0e1 B: 1.00E-3 CLASS: DISS aO=C(O)C(O)OO = aO=C([O-])C(O)OO + Hp DCONST: A: 3.47E-3 B: 5.00E+10 CLASS: DISS #equilibrium estimated like glycolaldehyde, backward estimated like methyl glyoxal aCC(O)C=O + aH2O2 = aCC(O)C(O)OO DCONST: A: 7.27e2 B: 1.00E-3 CLASS: DISS #Zhao et al. 2012 aO=CC=O + aH2O2 = aO=CC(O)OO DCONST: A: 2.0e2 B: 3.00E-4 CLASS: DISS aO=C(O)C=CC(O)CO = aO=C([O-])C=CC(O)CO + Hp DCONST: A: 4.79E-5 B: 5.00E+10 CLASS: DISS #estimated like methyl glyoxal aOCC(=O)C=O + aH2O2 = aOCC(=O)C(O)OO DCONST: A: 2.5e1 B: 5.00E+10 CLASS: DISS #equilibrium estimated like glycolaldehyde, backward estimated like methyl glyoxal aOCC(O)C=O + aH2O2 = aOCC(O)C(O)OO DCONST: A: 7.27e2 B: 1.00E-3 CLASS: DISS aOCC(=O)C=CC(=O)O = aOCC(=O)C=CC(=O)[O-] + Hp DCONST: A: 1.07E-3 B: 5.00E+10 CLASS: DISS #estimated like methyl glyoxal aO=CC(=O)C=O + aH2O2 = aOOC(O)C(=O)C=O DCONST: A: 4.0e1 B: 1.00E-3 CLASS: DISS aO=C(O)C=CC(O)C=O = aO=C([O-])C=CC(O)C=O + Hp DCONST: A: 8.13E-5 B: 5.00E+10 CLASS: DISS #equilibrium estimated like glycolaldehyde, backward estimated like methyl glyoxal aO=CC(O)C=O + aH2O2 = aO=CC(O)C(O)OO DCONST: A: 7.27e2 B: 1.00E-3 CLASS: DISS aO=CC(=O)C=CC(=O)O = aO=CC(=O)C=CC(=O)[O-] + Hp DCONST: A: 1.82E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C(O)OO = aO=C([O-])C(=O)C(O)OO + Hp DCONST: A: 7.24E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C=CC(=O)O = aO=C([O-])C(=O)C=CC(=O)O + Hp DCONST: A: 5.37E-3 B: 5.00E+10 CLASS: DISS aO=C([O-])C(=O)C=CC(=O)O = aO=C([O-])C(=O)C=CC(=O)[O-] + Hp DCONST: A: 9.12E-4 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C=CC(=O)C(=O)O = aO=C(O)C(=O)C=CC(=O)C(=O)[O-] + Hp DCONST: A: 7.08E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C=CC(=O)C(=O)[O-] = aO=C([O-])C(=O)C=CC(=O)C(=O)[O-] + Hp DCONST: A: 1.29E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C(C)=CC=O = aO=C([O-])C(C)=CC=O + Hp DCONST: A: 6.76E-4 B: 5.00E+10 CLASS: DISS aO=C(O)C(C)=CC(O)C=O = aO=C([O-])C(C)=CC(O)C=O + Hp DCONST: A: 6.31E-5 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C(O)C=CC(=O)O = aO=C([O-])C(=O)C(O)C=CC(=O)O + Hp DCONST: A: 2.88E-3 B: 5.00E+10 CLASS: DISS aO=C([O-])C(=O)C(O)C=CC(=O)O = aO=C([O-])C(=O)C(O)C=CC(=O)[O-] + Hp DCONST: A: 1.23E-4 B: 5.00E+10 CLASS: DISS aCC(O)(OO)C(=O)O = aCC(O)(OO)C(=O)[O-] + Hp DCONST: A: 2.04E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C(=O)C(O)C(O)C=O = aO=C([O-])C(=O)C(O)C(O)C=O + Hp DCONST: A: 3.39E-3 B: 5.00E+10 CLASS: DISS aO=C(O)C=CC(O)C(=O)C = aO=C([O-])C=CC(O)C(=O)C + Hp DCONST: A: 5.50E-5 B: 5.00E+10 CLASS: DISS #equilibrium estimated like glycolaldehyde, backward estimated like methyl glyoxal aCC(=O)C(O)C=O + aH2O2 = aCC(=O)C(O)C(O)OO DCONST: A: 7.27e2 B: 1.00E-3 CLASS: DISS #estimated like methyl glyoxal aCC(=O)C(=O)O + aH2O2 = aCC(O)(OO)C(=O)O DCONST: A: 4.0e1 B: 1.00E-3 CLASS: DISS #estimated like methyl glyoxal aCC(=O)C(=O)[O-] + aH2O2 = aCC(O)(OO)C(=O)[O-] DCONST: A: 4.0e1 B: 1.00E-3 COMMENT OH reaction CLASS: AQUA #Minakata aCC(=O)C=CC(=O)O + aHO = 0.5 aCC(=O)C(O)C(O[O])C(=O)O + 0.5 aCC(=O)C(O[O])C(O)C(=O)O TEMP3: A: 1.160E+10 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O[O])C(=O)O + aCC(=O)C(O)C(O[O])C(=O)O = aCC(=O)C(O)O[O] + aO=C(O)C=O + aCC(=O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(=O)C(O[O])C(O)C(=O)O + aCC(=O)C(O[O])C(O)C(=O)O = aCC(=O)O[O] + aO=C(O)C(O)C=O + aCC(=O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aCC(=O)C=CC(=O)[O-] + aHO = 0.5 aCC(=O)C(O)C(O[O])C(=O)[O-] + 0.5 aCC(=O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 4.937E+10 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O[O])C(=O)[O-] + aCC(=O)C(O)C(O[O])C(=O)[O-] = aCC(=O)C(O)O[O] + aO=C([O-])C=O + aCC(=O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(=O)C(O[O])C(O)C(=O)[O-] + aCC(=O)C(O[O])C(O)C(=O)[O-] = aCC(=O)O[O] + aO=C([O-])C(O)C=O + aCC(=O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aCC(=O)C=CC=O + aHO = 0.5 aCC(=O)C(O)C(O[O])C=O + 0.5 aCC(=O)C(O[O])C(O)C=O TEMP3: A: 3.036E+10 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O[O])C=O + aCC(=O)C(O)C(O[O])C=O = aCC(=O)C(O)O[O] + aO=CC=O + aCC(=O)C(O)C=O + aO[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(=O)C(O[O])C(O)C=O + aCC(=O)C(O[O])C(O)C=O = aCC(=O)C(O)O[O] + aO=CC(O)C=O + aCC(=O)C=O + aO=CC(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aCC(O)C=CC(=O)O + aHO = 0.5 aCC(O)C(O)C(O[O])C(=O)O + 0.5 aCC(O)C(O[O])C(O)C(=O)O TEMP3: A: 2.104E+10 B: 0.0 CLASS: AQUA aCC(O)C(O)C(O[O])C(=O)O + aCC(O)C(O)C(O[O])C(=O)O = aCC(O)C(O)O[O] + aO=C(O)C=O + aCC(O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O)C(O[O])C(O)C(=O)O + aCC(O)C(O[O])C(O)C(=O)O = aCC(O)O[O] + aO=C(O)C(O)C=O + aCC(=O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aCC(O)C=CC(=O)[O-] + aHO = 0.5 aCC(O)C(O)C(O[O])C(=O)[O-] + 0.5 aCC(O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 8.400E+10 B: 0.0 CLASS: AQUA aCC(O)C(O)C(O[O])C(=O)[O-] + aCC(O)C(O)C(O[O])C(=O)[O-] = aCC(O)C(O)O[O] + aO=C([O-])C=O + aCC(O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O)C(O[O])C(O)C(=O)[O-] + aCC(O)C(O[O])C(O)C(=O)[O-] = aCC(O)O[O] + aO=C([O-])C(O)C=O + aCC(=O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(=O)C=CC(=O)C(=O)O + aHO = aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)O TEMP3: A: 2.959E+10 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)O + aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)O = aO=C(O)C(=O)C(O)O[O] + aO=C(O)C(=O)C=O + aO=C(O)C(=O)C(O)C=O + aO=C(O)C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(=O)C=CC(=O)C(=O)[O-] + aHO = 0.5 aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)[O-] + 0.5 aO=C(O)C(=O)C(O[O])C(O)C(=O)C(=O)[O-] TEMP3: A: 2.959E+10 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)[O-] + aO=C(O)C(=O)C(O)C(O[O])C(=O)C(=O)[O-] = aO=C(O)C(=O)C(O)O[O] + aO=C([O-])C(=O)C=O + aO=C(O)C(=O)C(O)C=O + aO=C([O-])C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O[O])C(O)C(=O)C(=O)[O-] + aO=C(O)C(=O)C(O[O])C(O)C(=O)C(=O)[O-] = aO=C(O)C(=O)O[O] + aO=C([O-])C(=O)C(O)C=O + aO=C(O)C(=O)C=O + aO=C([O-])C(=O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C=CC(=O)C(=O)[O-] + aHO = aO=C([O-])C(=O)C(O)C(O[O])C(=O)C(=O)[O-] TEMP3: A: 2.959E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O[O])C(=O)C(=O)[O-] + aO=C([O-])C(=O)C(O)C(O[O])C(=O)C(=O)[O-] = aO=C([O-])C(=O)C(O)O[O] + aO=C([O-])C(=O)C=O + aO=C([O-])C(=O)C(O)C=O + aO=C([O-])C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(=O)C=CC(=O)O + aHO = 0.5 aO=C(O)C(=O)C(O)C(O[O])C(=O)O + 0.5 aO=C(O)C(O)C(O[O])C(=O)C(=O)O TEMP3: A: 1.154E+10 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O[O])C(=O)O + aO=C(O)C(=O)C(O)C(O[O])C(=O)O = aO=C(O)C(=O)C(O)O[O] + aO=C(O)C=O + aO=C(O)C(=O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C(=O)C(=O)O + aO=C(O)C(O)C(O[O])C(=O)C(=O)O = aO=C(O)C(O)O[O] + aO=C(O)C(=O)C=O + aO=C(O)C(O)C=O + aO=C(O)C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C=CC(=O)O + aHO = 0.5 aO=C([O-])C(=O)C(O)C(O[O])C(=O)O + 0.5 aO=C([O-])C(=O)C(O[O])C(O)C(=O)O TEMP3: A: 4.932E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O[O])C(=O)O + aO=C([O-])C(=O)C(O)C(O[O])C(=O)O = aO=C([O-])C(=O)C(O)O[O] + aO=C(O)C=O + aO=C([O-])C(=O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O[O])C(O)C(=O)O + aO=C([O-])C(=O)C(O[O])C(O)C(=O)O = aO=C(O)C(O)O[O] + aO=C([O-])C(=O)C=O + aO=C(O)C(O)C=O + aO=C([O-])C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(=O)C(O)C(O[O])C(=O)[O-] + 0.5 aO=C([O-])C(O)C(O[O])C(=O)C(=O)[O-] TEMP3: A: 4.932E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O[O])C(=O)[O-] + aO=C([O-])C(=O)C(O)C(O[O])C(=O)[O-] = aO=C([O-])C(=O)C(O)O[O] + aO=C([O-])C=O + aO=C([O-])C(=O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O)C(O[O])C(=O)C(=O)[O-] + aO=C([O-])C(O)C(O[O])C(=O)C(=O)[O-] = aO=C([O-])C(O)O[O] + aO=C([O-])C(=O)C=O + aO=C([O-])C(O)C=O + aO=C([O-])C(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C=CC(O)C=O + aHO = 0.5 aO=C(O)C(O)C(O[O])C(O)C=O + 0.5 aO=C(O)C(O[O])C(O)C(O)C=O TEMP3: A: 2.087E+10 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C(O)C=O + aO=C(O)C(O)C(O[O])C(O)C=O = aO=C(O)C(O)O[O] + aO=CC(O)C=O + aO=C(O)C(O)C=O + aO=CC(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O[O])C(O)C(O)C=O + aO=C(O)C(O[O])C(O)C(O)C=O = aO=[C]O + aO=CC(O)C(O)C=O + aO=C(O)C=O + aO=CC(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C=CC(O)C=O + aHO = 0.5 aO=C([O-])C(O)C(O[O])C(O)C=O + 0.5 aO=C([O-])C(O[O])C(O)C(O)C=O TEMP3: A: 8.383E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(O)C(O[O])C(O)C=O + aO=C([O-])C(O)C(O[O])C(O)C=O = aO=C([O-])C(O)O[O] + aO=CC(O)C=O + aO=C([O-])C(O)C=O + aO=CC(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O[O])C(O)C(O)C=O + aO=C([O-])C(O[O])C(O)C(O)C=O = aO=[C][O-] + aO=CC(O)C(O)C=O + aO=C([O-])C=O + aO=CC(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C=CC(O)CO + aHO = 0.5 aOCC(O)C(O)C(O[O])C(=O)O + 0.5 aOCC(O)C(O[O])C(O)C(=O)O TEMP3: A: 2.148E+10 B: 0.0 CLASS: AQUA aOCC(O)C(O)C(O[O])C(=O)O + aOCC(O)C(O)C(O[O])C(=O)O = aO=[C]O + aOCC(O)C(O)C=O + aO=C(O)C=O + aOCC(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aOCC(O)C(O[O])C(O)C(=O)O + aOCC(O)C(O[O])C(O)C(=O)O = aOCC(O)O[O] + aO=C(O)C(O)C=O + aOCC(O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C=CC(O)CO + aHO = 0.5 aOCC(O)C(O)C(O[O])C(=O)[O-] + 0.5 aOCC(O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 8.444E+10 B: 0.0 CLASS: AQUA aOCC(O)C(O)C(O[O])C(=O)[O-] + aOCC(O)C(O)C(O[O])C(=O)[O-] = aO=[C][O-] + aOCC(O)C(O)C=O + aO=C([O-])C=O + aOCC(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aOCC(O)C(O[O])C(O)C(=O)[O-] + aOCC(O)C(O[O])C(O)C(=O)[O-] = aOCC(O)O[O] + aO=C([O-])C(O)C=O + aOCC(O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C=CC=CC(=O)O + aHO = 0.5 aO=C(O)C(O)C(O[O])C=CC(=O)O + 0.5 aO=C(O)C=CC(O)C(O[O])C(=O)O TEMP3: A: 3.847E+10 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C=CC(=O)O + aO=C(O)C(O)C(O[O])C=CC(=O)O = aO=C(O)C(O)O[O] + aO=C(O)C=CC=O + aO=C(O)C(O)C=O + aCO + aO=C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)C(O[O])C(=O)O + aO=C(O)C=CC(O)C(O[O])C(=O)O = aO=C(O)C=CC(O)O[O] + aO=C(O)C=O + aO=C(O)C=CC(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C=CC=CC(=O)[O-] + aHO = 0.095 aO=C(O)C(O)C(O[O])C=CC(=O)[O-] + 0.095 aO=C(O)C(O[O])C(O)C=CC(=O)[O-] + 0.405 aO=C(O)C=CC(O)C(O[O])C(=O)[O-] + 0.405 aO=C(O)C=CC(O[O])C(O)C(=O)[O-] TEMP3: A: 1.014E+11 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C=CC(=O)[O-] + aO=C(O)C(O)C(O[O])C=CC(=O)[O-] = aO=C(O)C(O)O[O] + aO=C([O-])C=CC=O + aO=C(O)C(O)C=O + aCO + aO=C([O-])C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O[O])C(O)C=CC(=O)[O-] + aO=C(O)C(O[O])C(O)C=CC(=O)[O-] = aO=[C]O + aO=C([O-])C=CC(O)C=O + aO=C(O)C=O + aO=C([O-])C=CC(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C=CC(O)O[O] = aO=C([O-])C=CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)C(O[O])C(=O)[O-] + aO=C(O)C=CC(O)C(O[O])C(=O)[O-] = aO=C(O)C=CC(O)O[O] + aO=C([O-])C=O + aO=C(O)C=CC(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O[O])C(O)C(=O)[O-] + aO=C(O)C=CC(O[O])C(O)C(=O)[O-] = aO=C([O-])C(O)O[O] + aO=C(O)C=CC=O + aO=C([O-])C(O)C=O + aCO + aO=C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C=CC=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(O)C(O[O])C=CC(=O)[O-] + 0.5 aO=C([O-])C=CC(O)C(O[O])C(=O)[O-] TEMP3: A: 1.644E+11 B: 0.0 CLASS: AQUA aO=C([O-])C(O)C(O[O])C=CC(=O)[O-] + aO=C([O-])C(O)C(O[O])C=CC(=O)[O-] = aO=C([O-])C(O)O[O] + aO=C([O-])C=CC=O + aO=C([O-])C(O)C=O + aCO + aO=C([O-])C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C=CC(O)C(O[O])C(=O)[O-] + aO=C([O-])C=CC(O)C(O[O])C(=O)[O-] = aO=C([O-])C=CC(O)O[O] + aO=C([O-])C=O + aO=C([O-])C=CC(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(C)=CC=CC(=O)O + aHO = + 0.2415 aCC(C(=O)O)=CC(O)C(O[O])C(=O)O + 0.2415 aCC(C(=O)O)=CC(O[O])C(O)C(=O)O + 0.25825 aCC(O)(C(=O)O)C(O[O])C=CC(=O)O + 0.25825 aCC(O[O])(C(=O)O)C(O)C=CC(=O)O TEMP3: A: 4.016E+10 B: 0.0 CLASS: AQUA aCC(C(=O)O)=CC(O)C(O[O])C(=O)O + aCC(C(=O)O)=CC(O)C(O[O])C(=O)O = aCC(C(=O)O)=CC(O)O[O] + aO=[C]O + aO=C(O)C=O + aO=C(O)C(C)=CC(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(C(=O)O)=CC(O)O[O] = aO=C(O)C(C)=CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA aCC(C(=O)O)=CC(O[O])C(O)C(=O)O + aCC(C(=O)O)=CC(O[O])C(O)C(=O)O = aO=C(O)C(C)=CC=O + aO=C(O)C(O)O[O] + aCC(=O)C(=O)O + aCO + aO=C(O)C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O)(C(=O)O)C(O[O])C=CC(=O)O + aCC(O)(C(=O)O)C(O[O])C=CC(=O)O = aCC(O)(C(=O)O)C=O + aCO + aO=C(O)C=O + aO=C(O)C=CC=O + aCC(O)(O[O])C(=O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)O)C(O)C=CC(=O)O + aCC(O[O])(C(=O)O)C(O)C=CC(=O)O = a[C] + aO=C(O)C(=O)C(O)C=CC(=O)O + aO=C(O)C=CC(O)C(=O)C + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C=CC(=O)O = aO=C(O)C=CC(O)C=O + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C=CC(=O)O = aO=C([O-])C=CC(O)C=O + aCO2 + OHm TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(C)=CC=CC(=O)O + aHO = 0.08975 aO=C(O)C(O)C(O[O])C=C(C)C(=O)[O-] + 0.08975 aO=C(O)C(O[O])C(O)C=C(C)C(=O)[O-] + 0.40975 aO=C(O)C=CC(O)C(O[O])(C)C(=O)[O-] + 0.40975 aO=C(O)C=CC(O[O])C(O)(C)C(=O)[O-] TEMP3: A: 1.075E+11 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C=C(C)C(=O)[O-] + aO=C(O)C(O)C(O[O])C=C(C)C(=O)[O-] = aO=C(O)C(O)C=O + aCO + aCC(=O)C(=O)[O-] + aO=C(O)C(O)O[O] + aO=C([O-])C(C)=CC=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O[O])C(O)C=C(C)C(=O)[O-] + aO=C(O)C(O[O])C(O)C=C(C)C(=O)[O-] = aO=C(O)C=O + aO=C([O-])C(C)=CC(O)O[O] + aO=[C]O + aO=C([O-])C(C)=CC(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(C)=CC(O)O[O] = aO=C([O-])C(C)=CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)C(O[O])(C)C(=O)[O-] + aO=C(O)C=CC(O)C(O[O])(C)C(=O)[O-] = aO=C(O)C=CC(O)C(=O)C + aO=[C][O-] + a[C] + aO=C([O-])C(=O)C(O)C=CC(=O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O[O])C(O)(C)C(=O)[O-] + aO=C(O)C=CC(O[O])C(O)(C)C(=O)[O-] = aO=C(O)C=CC=O + aCC(O)(O[O])C(=O)[O-] + aCC(O)(C(=O)[O-])C=O + aCO + aO=C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(C)=CC=CC(=O)[O-] + aHO = 0.2415 aCC(C(=O)[O-])=CC(O)C(O[O])C(=O)[O-] + 0.2415 aCC(C(=O)[O-])=CC(O[O])C(O)C(=O)[O-] + 0.2585 aCC(O)(C(=O)[O-])C(O[O])C=CC(=O)[O-] + 0.2585 aCC(O[O])(C(=O)[O-])C(O)C=CC(=O)[O-] TEMP3: A: 1.705E+11 B: 0.0 CLASS: AQUA aCC(C(=O)[O-])=CC(O)C(O[O])C(=O)[O-] + aCC(C(=O)[O-])=CC(O)C(O[O])C(=O)[O-] = aCC(C(=O)[O-])=CC(O)O[O] + aO=[C][O-] + aO=C([O-])C=O + aO=C([O-])C(C)=CC(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(C(=O)[O-])=CC(O)O[O] = aO=C([O-])C(C)=CC=O + aHO2 TEMP3: A: 2.000E+02 B: 0.0 CLASS: AQUA aCC(C(=O)[O-])=CC(O[O])C(O)C(=O)[O-] + aCC(C(=O)[O-])=CC(O[O])C(O)C(=O)[O-] = aO=C([O-])C(C)=CC=O + aO=C([O-])C(O)O[O] + aCC(=O)C(=O)[O-] + aCO + aO=C([O-])C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O)(C(=O)[O-])C(O[O])C=CC(=O)[O-] + aCC(O)(C(=O)[O-])C(O[O])C=CC(=O)[O-] = aCC(O)(C(=O)[O-])C=O + aCO + aO=C([O-])C=O + aO=C([O-])C=CC=O + aCC(O)(O[O])C(=O)[O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)[O-])C(O)C=CC(=O)[O-] + aCC(O[O])(C(=O)[O-])C(O)C=CC(=O)[O-] = a[C] + aO=C([O-])C(=O)C(O)C=CC(=O)[O-] + aO=C([O-])C=CC(O)C(=O)C + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C=CC(=O)[O-] = aO=C([O-])C=CC(O)C=O + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(C)=CC=O + aHO = 0.5 aCC(O)(C(=O)O)C(O[O])C=O + 0.5 aCC(O[O])(C(=O)O)C(O)C=O TEMP3: A: 1.342E+10 B: 0.0 CLASS: AQUA aCC(O)(C(=O)O)C(O[O])C=O + aCC(O)(C(=O)O)C(O[O])C=O = aCC(O)(C(=O)O)C=O + aO[C]O + aCC(O)(O[O])C(=O)O + aO=CC=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)O)C(O)C=O + aCC(O[O])(C(=O)O)C(O)C=O = aO=C(O)C(=O)C(O)C=O + a[C] + aCC(=O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(C)=CC=O + aHO = 0.5 aCC(O)(C(=O)[O-])C(O[O])C=O + 0.5 aCC(O[O])(C(=O)[O-])C(O)C=O TEMP3: A: 5.383E+10 B: 0.0 CLASS: AQUA aCC(O)(C(=O)[O-])C(O[O])C=O + aCC(O)(C(=O)[O-])C(O[O])C=O = aCC(O)(C(=O)[O-])C=O + aO[C]O + aCC(O)(O[O])C(=O)[O-] + aO=CC=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)[O-])C(O)C=O + aCC(O[O])(C(=O)[O-])C(O)C=O = aO=C([O-])C(=O)C(O)C=O + a[C] + aCC(=O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(C)=CC(O)C=O + aHO = 0.5 aCC(O)(C(=O)O)C(O[O])C(O)C=O + 0.5 aCC(O[O])(C(=O)O)C(O)C(O)C=O TEMP3: A: 2.256E+10 B: 0.0 CLASS: AQUA aCC(O)(C(=O)O)C(O[O])C(O)C=O + aCC(O)(C(=O)O)C(O[O])C(O)C=O = aCC(O)(C(=O)O)C=O + aO=CC(O)O[O] + aO=CC(O)C=O + aCC(O)(O[O])C(=O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)O)C(O)C(O)C=O + aCC(O[O])(C(=O)O)C(O)C(O)C=O = aO=C(O)C(=O)C(O)C(O)C=O + a[C] + aCC(=O)C(O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)C=O = aO=CC(O)C(O)C=O + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(C)=CC(O)C=O + aHO = 0.5 aCC(O)(C(=O)[O-])C(O[O])C(O)C=O + 0.5 aCC(O[O])(C(=O)[O-])C(O)C(O)C=O TEMP3: A: 8.991E+10 B: 0.0 CLASS: AQUA aCC(O)(C(=O)[O-])C(O[O])C(O)C=O + aCC(O)(C(=O)[O-])C(O[O])C(O)C=O = aCC(O)(C(=O)[O-])C=O + aO=CC(O)O[O] + aO=CC(O)C=O + aCC(O)(O[O])C(=O)[O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(O[O])(C(=O)[O-])C(O)C(O)C=O + aCC(O[O])(C(=O)[O-])C(O)C(O)C=O = aO=C([O-])C(=O)C(O)C(O)C=O + a[C] + aCC(=O)C(O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)C=O = aO=CC(O)C(O)C=O + aCO2 TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C(=O)C(O)C=CC(=O)O + aHO = 0.5 aO=C(O)C(=O)C(O)C(O)C(O[O])C(=O)O + 0.5 aO=C(O)C(=O)C(O)C(O[O])C(O)C(=O)O TEMP3: A: 1.951E+10 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)C(O[O])C(=O)O + aO=C(O)C(=O)C(O)C(O)C(O[O])C(=O)O = aO=C(O)C(=O)C(O)C(O)C=O + aO=[C]O + aO=C(O)C(=O)C(O)C(O)O[O] + aO=C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O[O])C(O)C(=O)O + aO=C(O)C(=O)C(O)C(O[O])C(O)C(=O)O = aO=C(O)C(=O)C(O)O[O] + aO=C(O)C(O)C=O + aO=C(O)C(=O)C(O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C(O)C=CC(=O)O + aHO = 0.5 aO=C(O)C(O)C(O[O])C(O)C(=O)C(=O)[O-] + 0.5 aO=C(O)C(O[O])C(O)C(O)C(=O)C(=O)[O-] TEMP3: A: 1.951E+10 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C(O)C(=O)C(=O)[O-] + aO=C(O)C(O)C(O[O])C(O)C(=O)C(=O)[O-] = aO=C([O-])C(=O)C(O)O[O] + aO=C(O)C(O)C=O + aO=C([O-])C(=O)C(O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O[O])C(O)C(O)C(=O)C(=O)[O-] + aO=C(O)C(O[O])C(O)C(O)C(=O)C(=O)[O-] = aO=C([O-])C(=O)C(O)C(O)C=O + aO=[C]O + aO=C([O-])C(=O)C(O)C(O)O[O] + aO=C(O)C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C(O)C=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(=O)C(O)C(O)C(O[O])C(=O)[O-] + 0.5 aO=C([O-])C(=O)C(O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 8.248E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)C(O[O])C(=O)[O-] + aO=C([O-])C(=O)C(O)C(O)C(O[O])C(=O)[O-] = aO=C([O-])C(=O)C(O)C(O)C=O + aO=[C][O-] + aO=C([O-])C(=O)C(O)C(O)O[O] + aO=C([O-])C=O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O[O])C(O)C(=O)[O-] + aO=C([O-])C(=O)C(O)C(O[O])C(O)C(=O)[O-] = aO=C([O-])C(=O)C(O)O[O] + aO=C([O-])C(O)C=O + aO=C([O-])C(=O)C(O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=CC(=O)C=CC(=O)O + aHO = 0.5 aO=C(O)C(O)C(O[O])C(=O)C=O + 0.5 aO=C(O)C(O[O])C(O)C(=O)C=O TEMP3: A: 1.165E+10 B: 0.0 CLASS: AQUA aO=C(O)C(O)C(O[O])C(=O)C=O + aO=C(O)C(O)C(O[O])C(=O)C=O = aO=C(O)C(O)O[O] + aO=CC(=O)C=O + aO=C(O)C(O)C=O + aO=CC(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O[O])C(O)C(=O)C=O + aO=C(O)C(O[O])C(O)C(=O)C=O = aO=[C]O + aO=CC(O)C(=O)C=O + aO=C(O)C=O + aO=CC(=O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=CC(=O)C=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(O)C(O[O])C(=O)C=O + 0.5 aO=C([O-])C(O[O])C(O)C(=O)C=O TEMP3: A: 4.943E+10 B: 0.0 CLASS: AQUA aO=C([O-])C(O)C(O[O])C(=O)C=O + aO=C([O-])C(O)C(O[O])C(=O)C=O = aO=C([O-])C(O)O[O] + aO=CC(=O)C=O + aO=C([O-])C(O)C=O + aO=CC(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O[O])C(O)C(=O)C=O + aO=C([O-])C(O[O])C(O)C(=O)C=O = aO=[C][O-] + aO=CC(O)C(=O)C=O + aO=C([O-])C=O + aO=CC(=O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=CC=CC(=O)C=O + aHO = 0.5 aO=CC(=O)C(O)C(O[O])C=O + 0.5 aO=CC(O)C(O[O])C(=O)C=O TEMP3: A: 3.042E+10 B: 0.0 CLASS: AQUA aO=CC(=O)C(O)C(O[O])C=O + aO=CC(=O)C(O)C(O[O])C=O = aO=CC(=O)C(O)O[O] + aO=CC=O + aO=CC(O)C(=O)C=O + aO[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=CC(O)C(O[O])C(=O)C=O + aO=CC(O)C(O[O])C(=O)C=O = aO=CC(O)O[O] + aO=CC(=O)C=O + aO=CC(O)C=O + aO=CC(=O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=CC=CC(=O)CO + aHO = 0.5 aOCC(=O)C(O)C(O[O])C=O + 0.5 aOCC(=O)C(O[O])C(O)C=O TEMP3: A: 3.050E+10 B: 0.0 CLASS: AQUA aOCC(=O)C(O)C(O[O])C=O + aOCC(=O)C(O)C(O[O])C=O = aOCC(=O)C(O)O[O] + aO=CC=O + aOCC(=O)C(O)C=O + aO[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aOCC(=O)C(O[O])C(O)C=O + aOCC(=O)C(O[O])C(O)C=O = aOCC(=O)O[O] + aO=CC(O)C=O + aOCC(=O)C=O + aO=CC(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aOCC(=O)C=CC(=O)O + aHO = 0.5 aOCC(=O)C(O)C(O[O])C(=O)O + 0.5 aOCC(=O)C(O[O])C(O)C(=O)O TEMP3: A: 1.173E+10 B: 0.0 CLASS: AQUA aOCC(=O)C(O)C(O[O])C(=O)O + aOCC(=O)C(O)C(O[O])C(=O)O = aOCC(=O)C(O)O[O] + aO=C(O)C=O + aOCC(=O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aOCC(=O)C(O[O])C(O)C(=O)O + aOCC(=O)C(O[O])C(O)C(=O)O = aOCC(=O)O[O] + aO=C(O)C(O)C=O + aOCC(=O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aOCC(=O)C=CC(=O)[O-] + aHO = 0.5 aOCC(=O)C(O)C(O[O])C(=O)[O-] + 0.5 aOCC(=O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 4.951E+10 B: 0.0 CLASS: AQUA aOCC(=O)C(O)C(O[O])C(=O)[O-] + aOCC(=O)C(O)C(O[O])C(=O)[O-] = aOCC(=O)C(O)O[O] + aO=C([O-])C=O + aOCC(=O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aOCC(=O)C(O[O])C(O)C(=O)[O-] + aOCC(=O)C(O[O])C(O)C(=O)[O-] = aOCC(=O)O[O] + aO=C([O-])C(O)C=O + aOCC(=O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C(O)C=CC(O)C(=O)C + aHO = 0.5 aCC(=O)C(O)C(O)C(O[O])C(=O)O + 0.5 aCC(=O)C(O)C(O[O])C(O)C(=O)O TEMP3: A: 1.957E+10 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)C(O[O])C(=O)O + aCC(=O)C(O)C(O)C(O[O])C(=O)O = aCC(=O)C(O)C(O)O[O] + aO=C(O)C=O + aCC(=O)C(O)C(O)C=O + aO=[C]O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O[O])C(O)C(=O)O + aCC(=O)C(O)C(O[O])C(O)C(=O)O = aCC(=O)C(O)O[O] + aO=C(O)C(O)C=O + aCC(=O)C(O)C=O + aO=C(O)C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C=CC(O)C(=O)C + aHO = 0.5 aCC(=O)C(O)C(O)C(O[O])C(=O)[O-] + 0.5 aCC(=O)C(O)C(O[O])C(O)C(=O)[O-] TEMP3: A: 8.253E+10 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)C(O[O])C(=O)[O-] + aCC(=O)C(O)C(O)C(O[O])C(=O)[O-] = aCC(=O)C(O)C(O)O[O] + aO=C([O-])C=O + aCC(=O)C(O)C(O)C=O + aO=[C][O-] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O[O])C(O)C(=O)[O-] + aCC(=O)C(O)C(O[O])C(O)C(=O)[O-] = aCC(=O)C(O)O[O] + aO=C([O-])C(O)C=O + aCC(=O)C(O)C=O + aO=C([O-])C(O)O[O] TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)C=O + aHO = 0.134 aO=C(O)C(=O)C(O)(O[O])C(O)C=O + 0.426 aO=C(O)C(=O)C(O)C(O)(O[O])C=O + 0.44 aO=C(O)C(=O)C(O)C(O)C(=O)O[O] TEMP3: A: 2.062E+09 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)(O[O])C(O)C=O + aO=C(O)C(=O)C(O)(O[O])C(O)C=O = aO=C(O)C(=O)C(=O)O + aO=CC(O)O[O] + aO=C(O)C(=O)O[O] + aO=C(O)C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)(O[O])C=O + aO=C(O)C(=O)C(O)C(O)(O[O])C=O = aO=C(O)C(O)C(=O)C(=O)O + aO[C]O + aO=C(O)C(=O)C(O)O[O] + aO=C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)C(=O)O[O] + aO=C(O)C(=O)C(O)C(O)C(=O)O[O] = aO=C(O)C(=O)C(O)C(O)O[O] + aO=C(O)C(=O)C(O)C(O)O[O] + aCO2 + aCO2 TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA #Minakata aO=C([O-])C(=O)C(O)C(O)C=O + aHO = 0.134 aO=C([O-])C(=O)C(O)(O[O])C(O)C=O + 0.426 aO=C([O-])C(=O)C(O)C(O)(O[O])C=O + 0.44 aO=C([O-])C(=O)C(O)C(O)C(=O)O[O] TEMP3: A: 2.062E+09 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)(O[O])C(O)C=O + aO=C([O-])C(=O)C(O)(O[O])C(O)C=O = aO=C(O)C(=O)C(=O)[O-] + aO=CC(O)O[O] + aO=C([O-])C(=O)O[O] + aO=C(O)C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)(O[O])C=O + aO=C([O-])C(=O)C(O)C(O)(O[O])C=O = aO=C(O)C(=O)C(O)C(=O)[O-] + aO[C]O + aO=C([O-])C(=O)C(O)O[O] + aO=C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)C(=O)O[O] + aO=C([O-])C(=O)C(O)C(O)C(=O)O[O] = aO=C([O-])C(=O)C(O)C(O)O[O] + aO=C([O-])C(=O)C(O)C(O)O[O] + aCO2 + aCO2 TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)C=O + aHO = 0.138 aCC(=O)C(O)(O[O])C(O)C=O + 0.424 aCC(=O)C(O)C(O)(O[O])C=O + 0.438 aCC(=O)C(O)C(O)C(=O)O[O] TEMP3: A: 2.116E+09 B: 0.0 CLASS: AQUA aCC(=O)C(O)(O[O])C(O)C=O + aCC(=O)C(O)(O[O])C(O)C=O = aCC(=O)C(=O)O + aO=CC(O)O[O] + aCC(=O)O[O] + aO=C(O)C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)(O[O])C=O + aCC(=O)C(O)C(O)(O[O])C=O = aCC(=O)C(O)C(=O)O + aO[C]O + aCC(=O)C(O)O[O] + aO=C(O)C=O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)C(=O)O[O] + aCC(=O)C(O)C(O)C(=O)O[O] = aCC(=O)C(O)C(O)O[O] + aCO2 + aCC(=O)C(O)C(O)O[O] + aCO2 TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA #A228 est. muconic acid aO=C(O)C(O)=C(C(=O)O)C=CC(=O)O + aHO = 0.5 aO=C(O)C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O + 0.5 aO=C(O)C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O TEMP3: A: 3.847E+10 B: 0.0 CLASS: AQUA aO=C(O)C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O + aO=C(O)C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O = aO=C(O)C(=O)C=CC(=O)O + aO=C(O)C(=O)C=CC(=O)O + aO=C(O)[C](O)O + aO=C(O)[C](O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C(O)C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O + aO=C(O)C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O = aO=C(O)C(=O)C=CC(=O)O + aO=C(O)C(=O)C=CC(=O)O + aHO2 + aHO2 + aO=C(O)C(=O)O + aO=C(O)C(=O)O TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA #A229 est. muconic acid aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)O + aHO = 0.5 aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O + 0.5 aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O TEMP3: A: 1.014E+11 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O + aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)O = aO=C(O)C(=O)C=CC(=O)O + aO=C(O)C(=O)C=CC(=O)O + aO=C([O-])[C](O)O + aO=C([O-])[C](O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O + aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)O = aO=C(O)C(=O)C=CC(=O)O + aO=C(O)C(=O)C=CC(=O)O + aHO2 + aHO2 + aO=C(O)C(=O)[O-] + aO=C(O)C(=O)[O-] TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA # est. muconic acid aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)[O-] + 0.5 aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)[O-] TEMP3: A: 1.644E+11 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)[O-] + aO=C([O-])C(O)(O)C(O[O])(C(=O)O)C=CC(=O)[O-] = aO=C([O-])C(=O)C=CC(=O)O + aO=C([O-])C(=O)C=CC(=O)O + aO=C([O-])[C](O)O + aO=C([O-])[C](O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)[O-] + aO=C([O-])C(O)(O[O])C(O)(C(=O)O)C=CC(=O)[O-] = aO=C([O-])C(=O)C=CC(=O)O + aO=C([O-])C(=O)C=CC(=O)O + aHO2 + aHO2 + aO=C(O)C(=O)[O-] + aO=C(O)C(=O)[O-] TEMP3: A: 1.00E+6 B: 0.0 CLASS: AQUA # est. muconic acid aO=C([O-])C(O)=C(C(=O)[O-])C=CC(=O)[O-] + aHO = 0.5 aO=C([O-])C(O)(O)C(O[O])(C(=O)[O-])C=CC(=O)[O-] + 0.5 aO=C([O-])C(O)(O[O])C(O)(C(=O)[O-])C=CC(=O)[O-] TEMP3: A: 1.644E+11 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O)C(O[O])(C(=O)[O-])C=CC(=O)[O-] + aO=C([O-])C(O)(O)C(O[O])(C(=O)[O-])C=CC(=O)[O-] = aO=C([O-])C(=O)C=CC(=O)[O-] + aO=C([O-])C(=O)C=CC(=O)[O-] + aO=C([O-])[C](O)O + aO=C([O-])[C](O)O TEMP3: A: 7.30E+8 B: 0.0 CLASS: AQUA aO=C([O-])C(O)(O[O])C(O)(C(=O)[O-])C=CC(=O)[O-] + aO=C([O-])C(O)(O[O])C(O)(C(=O)[O-])C=CC(=O)[O-] = aO=C([O-])C(=O)C=CC(=O)[O-] + aO=C([O-])C(=O)C=CC(=O)[O-] + aHO2 + aHO2 + aO=C(O)C(=O)[O-] + aO=C(O)C(=O)[O-] TEMP3: A: 1.00E+6 B: 0.0 COMMENT Ozone reaction CLASS: AQUA #A58 Beltran et al. 2006 aO=C(O)C=CC=CC(=O)O + aO3 = aO=C(O)C=CC=O + aO=C(O)C=O + aH2O2 TEMP3: A: 1.6e4 B: 0.0 CLASS: AQUA #A59 Leitzke und von Sonntag 2009 aO=C(O)C=CC=CC(=O)[O-] + aO3 = aO=C(O)C=CC=O + aO=C([O-])C=O + aH2O2 TEMP3: A: 2.65e4 B: 0.0 CLASS: AQUA #A60 Beltran et al. 2006 aO=C([O-])C=CC=CC(=O)[O-] + aO3 = aO=C([O-])C=CC=O + aO=C([O-])C=O + aH2O2 TEMP3: A: 1.4e5 B: 0.0 CLASS: AQUA #A61 Hasegawa and Neta 1978 aO=C([O-])C=CC=CC(=O)[O-] + CL2m = aO=C([O-])C=CC=O + CLm + CLm + aHO2 + aCO + aCO2 TEMP3: A: 2.1e8 B: 0.0 CLASS: AQUA #A94 est. muconic acid aO=C(O)C(C)=CC=CC(=O)O + aO3 = 0.5 aO=C(O)C=CC(O)OO + 0.5 aCC(=O)C(=O)O + 0.5 aO=C(O)C=CC=O + 0.5 aO=C(O)C(O)(OO)C TEMP3: A: 1.6e4 B: 0.0 CLASS: AQUA #A95 est. muconic acid aO=C([O-])C(C)=CC=CC(=O)O + aO3 = 0.5 aO=C([O-])C=CC(O)OO + 0.5 aCC(=O)C(=O)O + 0.5 aO=C([O-])C=CC=O + 0.5 aO=C(O)C(O)(OO)C TEMP3: A: 2.65e4 B: 0.0 CLASS: AQUA #A96 est. muconic acid aO=C([O-])C(C)=CC=CC(=O)[O-] + aO3 = 0.5 aO=C([O-])C=CC(O)OO + 0.5 aCC(=O)C(=O)[O-] + 0.5 aO=C([O-])C=CC=O + 0.5 aO=C([O-])C(O)(OO)C TEMP3: A: 1.4e5 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)OO = aO=C(O)C=CC(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C=CC(O)OO = aO=C([O-])C=CC(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #est. Leitzke et al. 2001, reaction 17 aO=C(O)C=CC(O)OO = aO=C(O)C=CC=O + aH2O2 TEMP3: A: 5.0e-1 B: 0.0 CLASS: AQUA #est. Leitzke et al. 2001, reaction 17 aO=C([O-])C=CC(O)OO = aO=C([O-])C=CC=O + aH2O2 TEMP3: A: 5.0e-1 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)[O] + aO2 = aO=C(O)C=CC(=O)O + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA aO=C([O-])C=CC(O)[O] + aO2 = aO=C(O)C=CC(=O)[O-] + aHO2 TEMP3: A: 5.000E+06 B: 0.0 CLASS: AQUA aO=C(O)C(O)(OO)C = aCC(O)([O])C(=O)O + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C(O)(OO)C = aCC(O)([O])C(=O)[O-] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #est. Leitzke et al. 2001, products Schöne et al. 2014 aO=C(O)C(O)(OO)C = aCC(=O)O + aCO2 + [aH2O] TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #est. Leitzke et al. 2001, products Schöne et al. 2014 aO=C([O-])C(O)(OO)C = aCC(=O)[O-] + aCO2 + [aH2O] TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #A228 est. muconic acid aO=C(O)C(O)=C(C(=O)O)C=CC(=O)O + aO3 = aO=C(O)C(=O)O + aO=C(O)C(=O)C=CC(=O)O + aH2O2 TEMP3: A: 1.6e4 B: 0.0 CLASS: AQUA #A229 est. muconic acid aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)O + aO3 = aO=C(O)C(=O)[O-] + aO=C(O)C(=O)C=CC(=O)O + aH2O2 TEMP3: A: 2.65e4 B: 0.0 CLASS: AQUA # est. muconic acid aO=C([O-])C(O)=C(C(=O)O)C=CC(=O)[O-] + aO3 = aO=C(O)C(=O)[O-] + aO=C([O-])C(=O)C=CC(=O)O + aH2O2 TEMP3: A: 1.4e5 B: 0.0 CLASS: AQUA # est. muconic acid aO=C([O-])C(O)=C(C(=O)[O-])C=CC(=O)[O-] + aO3 = aO=C(O)C(=O)[O-] + aO=C([O-])C(=O)C=CC(=O)[O-] + aH2O2 TEMP3: A: 1.4e5 B: 0.0 CLASS: AQUA #estimated maleic acid aCC(=O)C=CC(=O)O + aO3 = 0.5 aCC(=O)C(O)OO + 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(O)OO + 0.5 aCC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aCC(=O)C=CC(=O)[O-] + aO3 = 0.5 aCC(=O)C(O)OO + 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(O)OO + 0.5 aCC(=O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aCC(=O)C(O)OO = aCC(=O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #Leitzke et al. 2001 aO=C(O)C(O)OO = aO=CO + aCO2 + [aH2O] TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #Leitzke et al. 2001 aO=C([O-])C(O)OO = aO=CO + aCO2 + OHm TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #estimated aO=C(O)C(O)OO aO=C(O)C(=O)C(O)OO = aO=C(O)C=O + aCO2 + [aH2O] TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #estimated aO=C(O)C(O)OO aO=C([O-])C(=O)C(O)OO = aO=C([O-])C=O + aCO2 + [aH2O] TEMP3: A: 1.0e0 B: 0.0 CLASS: AQUA #estimated maleic acid aCC(O)C=CC(=O)O + aO3 = 0.5 aCC(O)C(O)OO + 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(O)OO + 0.5 aCC(O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aCC(O)C=CC(=O)[O-] + aO3 = 0.5 aCC(O)C(O)OO + 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(O)OO + 0.5 aCC(O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aCC(O)C(O)OO = aCC(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #estimated maleic acid aCC(=O)C=CC=O + aO3 = 0.5 aCC(=O)C(O)OO + 0.5 aO=CC=O + 0.5 aO=CC(O)OO + 0.5 aCC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aO=CC(O)OO = aO=CC(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #A139 #estimated maleic acid aO=CC=CC(=O)CO + aO3 = 0.5 aOCC(=O)C(O)OO + 0.5 aO=CC=O + 0.5 aO=CC(O)OO + 0.5 aOCC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aOCC(=O)C(O)OO = aOCC(=O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #A140 estimated maleic acid aO=C(O)C=CC(O)CO + aO3 = 0.5 aOCC(O)C(O)OO + 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(O)OO + 0.5 aOCC(O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C([O-])C=CC(O)CO + aO3 = 0.5 aOCC(O)C(O)OO + 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(O)OO + 0.5 aOCC(O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aOCC(O)C(O)OO = aOCC(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #A141 estimated maleic acid aOCC(=O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aOCC(=O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aOCC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aOCC(=O)C=CC(=O)[O-] + aO3 = 0.5 aO=C(O)C=O + 0.5 aOCC(=O)C(O)OO + 0.5 aO=C([O-])C(O)OO + 0.5 aOCC(=O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA #A165 estimated maleic acid aO=CC=CC(=O)C=O + aO3 = 0.5 aO=CC=O + 0.5 aOOC(O)C(=O)C=O + 0.5 aO=CC(O)OO + 0.5 aO=CC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aOOC(O)C(=O)C=O = aO=CC(=O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #A166 estimated maleic acid aO=C(O)C=CC(O)C=O + aO3 = 0.5 aO=CC(O)C(O)OO + 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(O)OO + 0.5 aO=CC(O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C([O-])C=CC(O)C=O + aO3 = 0.5 aO=CC(O)C(O)OO + 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(O)OO + 0.5 aO=CC(O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aO=CC(O)C(O)OO = aO=CC(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA #A167 estimated maleic acid aO=CC(=O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aOOC(O)C(=O)C=O + 0.5 aO=C(O)C(O)OO + 0.5 aO=CC(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=CC(=O)C=CC(=O)[O-] + aO3 = 0.5 aO=C([O-])C=O + 0.5 aOOC(O)C(=O)C=O + 0.5 aO=C([O-])C(O)OO + 0.5 aO=CC(=O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)OO = aO=C(O)C(=O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C(=O)C(O)OO = aO=C([O-])C(=O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C(O)C(=O)C(O)OO = aO=CC(O)OO + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)OO = aO=CC(O)OO + aCO2 + OHm TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C(O)C(=O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(=O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aO=C(O)C(=O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C([O-])C(=O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aO=C([O-])C(=O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aO=C([O-])C(=O)C=O TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C([O-])C(=O)C=CC(=O)[O-] + aO3 = 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(=O)C(O)OO + 0.5 aO=C([O-])C(O)OO + 0.5 aO=C([O-])C(=O)C=O TEMP3: A: 7.0e3 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C=CC(=O)O = aO=C(O)C=CC=O + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C=CC(=O)O = aO=C([O-])C=CC=O + aCO2 TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C(O)C(=O)C=CC(=O)C(=O)O + aO3 = aO=C(O)C(=O)C=O + aO=C(O)C(=O)C(O)OO TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C(O)C(=O)C=CC(=O)C(=O)[O-] + aO3 = aO=C([O-])C(=O)C=O + aO=C(O)C(=O)C(O)OO TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA #estimated maleic acid aO=C([O-])C(=O)C=CC(=O)C(=O)[O-] + aO3 = aO=C([O-])C(=O)C=O + aO=C([O-])C(=O)C(O)OO TEMP3: A: 7.0e3 B: 0.0 CLASS: AQUA #A227 aO=C(O)C(=O)C=CC(=O)C(=O)O = aO=CC=CC=O + 2 aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C=CC(=O)C(=O)[O-] = aO=CC=CC=O + 2 aCO2 + OHm TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA aO=C(O)C(C)=CC=O + aO3 = 0.5 aO=CC=O + 0.5 aCC(O)(OO)C(=O)O + 0.5 aO=CC(O)OO + 0.5 aCC(=O)C(=O)O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aCC(O)(OO)C(=O)O = aCC(O)([O])C(=O)O + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C(C)=CC=O + aO3 = 0.5 aO=CC=O + 0.5 aCC(O)(OO)C(=O)[O-] + 0.5 aO=CC(O)OO + 0.5 aCC(=O)C(=O)[O-] TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aCC(O)(OO)C(=O)[O-] = aCC(O)([O])C(=O)[O-] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C(O)C(C)=CC(O)C=O + aO3 = 0.5 aO=CC(O)C=O + 0.5 aCC(O)(OO)C(=O)O + 0.5 aCC(=O)C(=O)O + 0.5 aO=CC(O)C(O)OO TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aO=C([O-])C(C)=CC(O)C=O + aO3 = 0.5 aO=CC(O)C=O + 0.5 aCC(O)(OO)C(=O)[O-] + 0.5 aCC(=O)C(=O)[O-] + 0.5 aO=CC(O)C(O)OO TEMP3: A: 4.2e3 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aO=C(O)C(=O)C(O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aO=C(O)C(=O)C(O)C=O TEMP3: A: 1.6e4 B: 0.0 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)OO = aO=C(O)C(=O)C(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C(O)C(=O)C(O)C(O)OO = aO=CC(O)C(O)OO + aCO2 TEMP3: A: 1.0e-5 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C=CC(=O)O + aO3 = 0.5 aO=C(O)C=O + 0.5 aO=C([O-])C(=O)C(O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aO=C([O-])C(=O)C(O)C=O TEMP3: A: 2.65e4 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)OO = aO=C([O-])C(=O)C(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C(=O)C(O)C(O)OO = aO=CC(O)C(O)OO + aCO2 + OHm TEMP3: A: 1.0e-6 B: 0.0 CLASS: AQUA aO=C([O-])C(=O)C(O)C=CC(=O)[O-] + aO3 = 0.5 aO=C([O-])C=O + 0.5 aO=C([O-])C(=O)C(O)C(O)OO + 0.5 aO=C([O-])C(O)OO + 0.5 aO=C([O-])C(=O)C(O)C=O TEMP3: A: 1.4e5 B: 0.0 CLASS: AQUA aO=C(O)C=CC(O)C(=O)C + aO3 = 0.5 aO=C(O)C=O + 0.5 aCC(=O)C(O)C(O)OO + 0.5 aO=C(O)C(O)OO + 0.5 aCC(=O)C(O)C=O TEMP3: A: 1.4e3 B: 0.0 CLASS: AQUA aCC(=O)C(O)C(O)OO = aCC(=O)C(O)C(O)[O] + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA aO=C([O-])C=CC(O)C(=O)C + aO3 = 0.5 aO=C([O-])C=O + 0.5 aCC(=O)C(O)C(O)OO + 0.5 aO=C([O-])C(O)OO + 0.5 aCC(=O)C(O)C=O TEMP3: A: 4.2e3 B: 0.0