COMMENT CAPRAM 3.0k + RACM-MIM2ext COMMENT 14-05-2007 (AT) COMMENT =================== Unit options ====================== UNIT GAS 0 COMMENT Gas phase units (0 = molec/cm3, 1 = mol/m3) UNIT AQUA 0 COMMENT Aqueous phase units (0 = mol/l) COMMENT ========================================================== 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 CONST: A: 9.0e3 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 CONST: A: 6.0e-1 CLASS: HENRY N2O5 = aN2O5 CONST: A: 1.4e0 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 CH3COOH = aCH3COOH TEMP3: A: 5.5e3 B: 5890.0 CLASS: HENRY PAA = aPAA TEMP3: A: 6.69e2 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 CH3CHO = aCH3CHO TEMP3: A: 4.8 B: 6254.0 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 CONST: A: 8.7e11 CLASS: HENRY HNO4 = aHNO4 CONST: A: 3.0e4 CLASS: HENRY ACO3 = aACO3 CONST: A: 6.69e2 B: 5893.0 CLASS: HENRY GLY = aCHOH2CHOH2 TEMP3: A: 3.03e5 CLASS: HENRY [O2] = aO2 TEMP3: A: 1.3e-3 B: 1700.0 FACTOR: $O2 CLASS: HENRY CLNO2 = aCLNO2 CONST: A: 0.024 CLASS: HENRY BRNO2 = aBRNO2 CONST: A: 0.3 CLASS: HENRY NO = aNO TEMP3: A: 1.9e-3 B: 1400.0 COMMENT Uptake processes organic extension CLASS: HENRY C2H5CHO = aC2H5CHO TEMP3: A: 13.0 B: 5700.0 COMMENT Butanal CLASS: HENRY CH3CH2CH2CHO = aCH3CH2CH2CHO TEMP3: A: 9.6 B: 6200.0 COMMENT Propanoic acid CLASS: HENRY CH3CH2COOH = aCH3CH2COOH CONST: A: 5710.0 COMMENT Butyric acid CLASS: HENRY CH3CH2CH2COOH = aCH3CH2CH2COOH CONST: A: 4700.0 COMMENT Methylglyoxal CLASS: HENRY MGLY = aCH3COCHOH2 TEMP3: A: 3.78e3 B: 7541.0 COMMENT Dycarbonyl CLASS: HENRY DCB = aOHCCHCHCHO CONST: A: 3.0e5 COMMENT Ethylene Glycol CLASS: HENRY CH2OHCH2OH = aCH2OHCH2OH CONST: A: 4.0e6 COMMENT Glycolaldehyde (Hydroxyacetaldehyde) CLASS: HENRY OHCCH2OH = aOHCCH2OH TEMP3: A: 4.1e3 B: 4630.5 COMMENT End of uptake processes organic extension 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 PHOTMCM: I: 4.764e-02 M: 0.829 N: 0.291 CLASS: AQUA NO3m = aNO2 + aHO + OHm PHOTMCM: I: 6.109e-7 M: 1.076 N: 0.409 CLASS: AQUA aH2O2 = aHO + aHO PHOTMCM: I: 8.625e-06 M: 1.043 N: 0.271 CLASS: AQUA FEC2O42m = FEpp + C2O4mm + aCO2 + aCO2 + O2m - aO2 PHOTMCM: I: 7.993e-02 M: 0.625 N: 0.279 CLASS: AQUA FEC2O43mmm = FEpp + 2 C2O4mm + aCO2 + aCO2 + O2m - aO2 PHOTMCM: I: 4.659e-2 M: 0.561 N: 0.276 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 MNOHpp + aH2O2 = MNO2p + Hp + [aH2O] TEMP3: A: 2800.0 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 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 MNO2p + aHO2 = MNpp + aH2O2 + aO2 + OHm - [aH2O] TEMP3: A: 1.0e7 B: 0.0 CLASS: AQUA O2m + CUp = CUpp + aH2O2 + 2 OHm - 2 [aH2O] TEMP3: A: 1.0e10 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 SO3mm + aHO = SO3m + OHm TEMP3: A: 4.6e9 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 + 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 + HCOOm = FEppp + aCO2H + 2 OHm - [aH2O] TEMP3: A: 3.0e5 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 MNOpp + MNpp = MNppp + MNppp + 2 OHm - [aH2O] TEMP3: A: 1.0e5 B: 0.0 CLASS: AQUA MNpp + aO3 = MNOpp + aO2 TEMP3: A: 1.65e3 B: 0.0 CLASS: AQUA aN2O5 = NO2p + NO3m TEMP3: A: 1.0e9 B: 0.0 CLASS: AQUA NO2p + [aH2O] = NO3m + 2 Hp TEMP3: A: 8.9e7 B: 0.0 FACTOR: $aH2O CLASS: AQUA aNO3 + HSO3m = NO3m + Hp + SO3m TEMP3: A: 1.3e9 B: -2000 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 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 HSO3m + aH2O2 + Hp = SO4mm + 2 Hp + [aH2O] TEMP3: A: 7.2e7 B: -4000.0 CLASS: AQUA HSO3m + aOP1 + Hp = SO4mm + aCH3OH + 2 Hp TEMP3: A: 1.7e7 B: -3800.0 CLASS: AQUA HSO3m + aPAA + Hp = SO4mm + 2 Hp + aCH3COOH TEMP3: A: 5.6e7 B: -3990.0 CLASS: AQUA SO3mm + aO3 = SO4mm + aO2 TEMP3: A: 1.5e9 B: -5280.0 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: 3.0e4 B: 0.0 CLASS: AQUA SO5m + MNpp = MNppp + HSO5m + OHm - [aH2O] TEMP3: A: 1.0e10 B: 0.0 CLASS: AQUA FEpp + SO4m = FEOHpp + SO4mm + Hp - [aH2O] 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 = HSO5m + aO2 TEMP3: A: 1.7e9 B: 0.0 CLASS: AQUA SO3m + aO2 = SO5m TEMP3: A: 2.5e9 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 + HSO3m = SO4mm + SO3m + Hp TEMP3: A: 5.8e8 B: 0.0 CLASS: AQUA SO4m + aH2O2 = SO4mm + Hp + aHO2 TEMP3: A: 1.7e7 B: 0.0 CLASS: AQUA SO4m + [aH2O] = SO4mm + aHO + Hp TEMP3: A: 11.0 B: -1110.0 FACTOR: $aH2O CLASS: AQUA aCH3OH + aHO = aO2CH2OH + [aH2O] - aO2 TEMP3: A: 1.0e9 B: -580.0 CLASS: AQUA aO2CH2OH + OHm = aHCHO + O2m + [aH2O] TEMP3: A: 1.65e10 B: 0.0 CLASS: AQUA aO2CH2OH + aO2CH2OH = aCH3OH + 2 aO2 + aHCHO TEMP3: A: 1.05e9 B: 0.0 CLASS: AQUA aETOH + aHO = aO2CH3CHOH + [aH2O] - aO2 TEMP3: A: 2.1e9 B: -1200.0 CLASS: AQUA aO2CH3CHOH = aCH3CHO + aHO2 TEMP3: A: 52.0 B: -7217.0 CLASS: AQUA aO2CH3CHOH + OHm = aCH3CHO + O2m + [aH2O] TEMP3: A: 8.0e9 B: 0.0 CLASS: AQUA aCH2OH2 + aHO = aHO2 + aORA1 + [aH2O] - aO2 TEMP3: A: 1.0e9 B: -1020.0 CLASS: AQUA aCH3CHOH2 + aHO = aCH3COH2O2 + [aH2O] - aO2 TEMP3: A: 1.2e9 B: 0.0 CLASS: AQUA aCH3CHO + aHO = aACO3 + [aH2O] - aO2 TEMP3: A: 3.6e9 B: 0.0 CLASS: AQUA aORA1 + aHO = aCO2 + aHO2 + [aH2O] - aO2 TEMP3: A: 1.3e8 B: -1000.0 CLASS: AQUA HCOOm + aHO = aCO2 + aHO2 + OHm - aO2 TEMP3: A: 3.2e9 B: -1000.0 CLASS: AQUA aMO2 + aMO2 = 0.67 aCH3OH + 0.67 aHCHO + 0.66 aO2CH2OH + 0.34 aO2 TEMP3: A: 1.1e8 B: 0.0 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 = 0.375 aETOH + 0.375 aCH3CHO + 1.25 aO2CH3CHOH - 0.25 aO2 TEMP3: A: 1.6e8 B: 750.0 CLASS: AQUA FEpp + aMO2 = FEMO2pp TEMP3: A: 8.6e5 B: 0.0 CLASS: AQUA FEMO2pp + Hp = FEppp + aOP1 TEMP3: A: 3.0e4 B: 0.0 CLASS: AQUA FEMO2pp = FEppp + aOP1 + OHm TEMP3: A: 100.0 B: 0.0 CLASS: AQUA aHO + HC2O4m = aCO2 + O2m + aCO2 + [aH2O] - aO2 TEMP3: A: 1.9e8 B: -2800 CLASS: AQUA aNO3 + HC2O4m = NO3m + Hp + aCO2 + O2m + aCO2 - aO2 TEMP3: A: 6.8e7 B: 0.0 CLASS: AQUA aHO + C2O4mm = OHm + aCO2 + O2m + aCO2 - aO2 TEMP3: A: 1.6e8 B: -4300 CLASS: AQUA aHO + aCHOH2CHOH2 = aHO2 + aCHOH2COOH + [aH2O] - aO2 TEMP3: A: 1.1e9 B: -1516.0 CLASS: AQUA SO4m + aCHOH2CHOH2 = Hp + SO4mm + aHO2 + aCHOH2COOH - aO2 TEMP3: A: 2.35e7 B: -1395.0 CLASS: AQUA SO5m + aCHOH2CHOH2 = HSO5m + aHO2 + aCHOH2COOH - aO2 TEMP3: A: 0.0 B: 0.0 CLASS: AQUA aHO + aCHOH2COOH = aHO2 + HC2O4m + Hp + [aH2O] - aO2 TEMP3: A: 3.6e8 B: -1000.0 CLASS: AQUA aACO3 + O2m = PAAm + aO2 TEMP3: A: 1.0e9 B: 0.0 CLASS: AQUA aCH3COH2O2 = Hp + Hp + MCOOm + O2m TEMP3: A: 1.0e5 B: 0.0 CLASS: AQUA CL2m + FEpp = 2 CLm + FEppp TEMP3: A: 1.0e7 B: -3030.0 CLASS: AQUA CL2m + MNpp = MNCL2p TEMP3: A: 2.0e7 B: -4090.0 CLASS: AQUA MNCL2p = 0.588 MNpp + 0.588 CL2m + 0.412 MNppp + 0.824 CLm TEMP3: A: 5.1e5 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 FACTOR: $aH2O CLASS: AQUA CL2m + [aH2O] = Hp + CLm + CLm + aHO TEMP3: A: 23.4 B: 0.0 FACTOR: $aH2O CLASS: AQUA BR2m + MNpp = MNBR2p TEMP3: A: 6.3e6 B: -4330.0 CLASS: AQUA MNBR2p = 0.577 MNpp + 0.577 BR2m + 0.423 MNppp + 0.846 BRm TEMP3: A: 5.2e5 B: 0.0 COMMENT Irreversible reactions organic extension COMMENT 1 CLASS: AQUA aHO + CHOH2COOm = [aH2O] + O2COH2COOm - aO2 TEMP3: A: 2.6e9 B: -4300 COMMENT 3 CLASS: AQUA O2COH2COOm + O2COH2COOm = 4.0 aCO2 + 0.9 aH2O2 + 0.58 OHm + 0.81 [aH2O] - 1.02 aO2 + 1.42 O2m TEMP3: A: 6.55e7 B: 0.0 COMMENT Oxidation of Methylglyoxal (Hydrated form) COMMENT 27 CLASS: AQUA aCH3COCHOH2 + aHO = aCH3COCOOH + aHO2 + [aH2O] - aO2 TEMP3: A: 7.9e8 B: -1589 COMMENT 28 CLASS: AQUA aNO3 + aCH3COCHOH2 = aCH3COCOOH + aHO2 + NO3m + Hp - aO2 TEMP3: A: 6.3e7 B: 0.0 COMMENT Oxidation of Pyruvic acid COMMENT 39 CLASS: AQUA aHO + aCH3COCOOH = 0.565 aCHOCOCOOH + 0.145 aHOCH2COCOOH + 0.3 aH2O2 + 0.29 aCO2 + 0.115 O2m + 0.29 aCH3CHO + 0.825 [aH2O] - 0.115 OHm - 0.625 aO2 TEMP3: A: 1.2e8 B: -2800 COMMENT Oxidation of Pyruvate COMMENT 41 CLASS: AQUA aHO + CH3COCOOm = 0.565 CHOCOCOOm + 0.145 HOCH2COCOOm + 0.3 aH2O2 + 0.29 aCH3CHO + 0.29 aCO2 + 0.175 OHm + 0.115 O2m + 0.535 [aH2O] - 0.625 aO2 TEMP3: A: 7e8 B: -2285 COMMENT 42 CLASS: AQUA aNO3 + CH3COCOOm = 0.565 CHOCOCOOm + 0.145 HOCH2COCOOm + 0.3 aH2O2 + 0.29 aCH3CHO + 0.29 aCO2 + 0.115 O2m + NO3m + 0.825 Hp - 0.29 [aH2O] - 0.625 aO2 TEMP3: A: 1.9e8 B: 0.0 COMMENT Oxidation of Glycolic acid COMMENT 61 CLASS: AQUA aCH2OHCOOH + aHO = aHO2 + aCHOH2COOH - aO2 TEMP3: A: 5.4e8 B: 0.0 COMMENT Oxidation of Glycolate COMMENT 64 CLASS: AQUA CH2OHCOOm + aHO = aHO2 + CHOH2COOm - [aH2O] - aO2 TEMP3: A: 1.2e9 B: 0.0 COMMENT 65 CLASS: AQUA aNO3 + CH2OHCOOm = aHO2 + CHOH2COOm - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 1.1e9 B: 0.0 COMMENT Oxidation of 1,4-Dioxo Butene COMMENT 108 CLASS: AQUA aHO + aOHCCHCHCHO = 0.5 aOHCCHOHCOCHO + 0.5 aOHCCHOHCHOHCHO - 0.5 aO2 TEMP3: A: 6e9 B: 0.0 COMMENT Oxidation of 2-Hydroxy, 3,4-Dioxo, Butyraldehyde COMMENT 109 CLASS: AQUA aHO + aOHCCHOHCOCHO = aHOOCCHOHCOCHO + aHO2 - aO2 TEMP3: A: 1.1e9 B: -1516 COMMENT Oxidation of 2-Hydroxy, 3,4-Dioxo Butyric acid COMMENT 112 CLASS: AQUA aHO + aHOOCCHOHCOCHO = aHOOCCHOHCOCOOH + aHO2 - aO2 TEMP3: A: 3.6e8 B: -1000 COMMENT 113 CLASS: AQUA aNO3 + aHOOCCHOHCOCHO = aHOOCCHOHCOCOOH + aHO2 - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 3.4e6 B: 0.0 COMMENT 115 CLASS: AQUA aHOOCCHOHCOCOOH = aCO2 + aHOCH2COCOOH TEMP3: A: 1.0e-5 B: 0.0 COMMENT Oxidation of 2-Hydroxy, 3,4-Oxo Butyrate COMMENT 116 CLASS: AQUA aHO + OOCCHOHCOCHOm = OOCCHOHCOCOOm + aHO2 - aO2 TEMP3: A: 2.6e9 B: -4300 COMMENT 119 CLASS: AQUA HOOCCHOHCOCOOm = aCO2 + HOCH2COCOOm TEMP3: A: 1.0e-5 B: 0.0 COMMENT Oxidation of 2,3-Dihydroxy, 4-Oxo Butyraldehyde COMMENT 120 CLASS: AQUA aHO + aOHCCHOHCHOHCHO = aHOOCCHOHCHOHCHO + aHO2 - aO2 TEMP3: A: 1.1e9 B: -1516 COMMENT 121 CLASS: AQUA aNO3 + aOHCCHOHCHOHCHO = aHOOCCHOHCHOHCHO + aHO2 - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 6e6 B: 0.0 COMMENT Oxidation of 2,3-Dihydroxy, 4-Oxo, Butyric acid COMMENT Formation of Tartaric acid COMMENT 123 CLASS: AQUA aHO + aHOOCCHOHCHOHCHO = aHOOCCHOHCHOHCOOH + aHO2 - aO2 TEMP3: A: 3.6e8 B: -1700 COMMENT 124 CLASS: AQUA aNO3 + aHOOCCHOHCHOHCHO = aHOOCCHOHCHOHCOOH + aHO2 - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 6e6 B: 0.0 COMMENT Oxidation of 2,3-Dihydroxy, 4-Oxo Butyrate COMMENT 126 CLASS: AQUA aHO + OOCCHOHCHOHCHOm = OOCCHOHCHOHCOOHm + aHO2 - aO2 TEMP3: A: 9.7e8 B: -1575 COMMENT 127 CLASS: AQUA aNO3 + OOCCHOHCHOHCHOm = OOCCHOHCHOHCOOHm + aHO2 - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 1.2e9 B: 0.0 COMMENT Oxidation of Ethylene glycol COMMENT 129 CLASS: AQUA aHO + aCH2OHCH2OH = aOHCCH2OH + aHO2 + [aH2O] - aO2 TEMP3: A: 1.4e9 B: 0.0 COMMENT Oxidation of Glycolaldehyde COMMENT 132 CLASS: AQUA aHO + aOHCCH2OH = aCH2OHCOOH + aHO2 - aO2 TEMP3: A: 3.6e9 B: 0.0 COMMENT Oxidation of Glycolaldehyde (hydrated form) COMMENT 135 CLASS: AQUA aHO + aOH2CHCH2OH = aCH2OHCOOH + aHO2 + [aH2O] - aO2 TEMP3: A: 1.2e9 B: 0.0 COMMENT 136 CLASS: AQUA aNO3 + aOH2CHCH2OH = aCH2OHCOOH + aHO2 + NO3m + Hp - aO2 TEMP3: A: 1.1e7 B: 0.0 COMMENT Oxidation of 3-Hydroxy Pyruvic acid COMMENT 138 CLASS: AQUA aHOCH2COCOOH + aHO = aCHOCOCOOH + aHO2 + [aH2O] - aO2 TEMP3: A: 5.4e8 B: 0.0 COMMENT 141 CLASS: AQUA aCHOCOCOOH = aCH3CHO + aCO2 + aO2 - [aH2O] TEMP3: A: 1.0e-5 B:0.0 COMMENT Oxidation of 3-Hydroxy Pyruvate COMMENT 142 CLASS: AQUA HOCH2COCOOm + aHO = CHOCOCOOm + aHO2 + [aH2O] - aO2 TEMP3: A: 1.2e9 B: 0.0 COMMENT 143 CLASS: AQUA aNO3 + HOCH2COCOOm = CHOCOCOOm + aHO2 + NO3m + Hp - aO2 TEMP3: A: 1.8e9 B: 0.0 COMMENT 145 CLASS: AQUA CHOCOCOOm = aCHOH2CHOH2 + aCO2 + OHm - [aH2O] TEMP3: A: 1.0e-6 B: 0.0 Oxidation of 3-Oxo Pyruvic acid COMMENT 146 CLASS: AQUA aCHOCOCOOH + aHO = aHOOCCOCOOH + aHO2 - aO2 TEMP3: A: 3.6e8 B: -1000.0 COMMENT Oxidation of 3-Oxo, Pyruvate COMMENT 149 CLASS: AQUA CHOCOCOOm + aHO = HOOCCOCOOm + aHO2 - aO2 TEMP3: A: 2.6e9 B: -4300 COMMENT 150 CLASS: AQUA aNO3 + CHOCOCOOm = HOOCCOCOOm + aHO2 - [aH2O] + NO3m + Hp - aO2 TEMP3: A: 9.3e9 B: 0.0 COMMENT 161 CLASS: AQUA aHOOCCHOHCOCOOH = aCO2 + aCHOCHOHCOOH TEMP3: A: 1.0e-5 B: 0.0 COMMENT 162 CLASS: AQUA aCHOCHOHCOOH + aHO = aCHOCOCOOH + [aH2O] + aHO2 - aO2 TEMP3: A: 4.3e8 B: 0.0 COMMENT 163 CLASS: AQUA aNO3 + aCHOCHOHCOOH = aCHOCOCOOH + aHO2 + NO3m + Hp - aO2 TEMP3: A: 3.0e6 B: 0.0 COMMENT 168 #################################### check #################### CLASS: AQUA HOOCOCCOOm = aCO2 + CHOCHOHCOOm TEMP3: A: 1.0e-6 B: 0.0 COMMENT 169 CLASS: AQUA CHOCHOHCOOm + aHO = CHOCOCOOm + [aH2O] + aHO2 - aO2 TEMP3: A: 1.2e9 B: 0.0 COMMENT 170 CLASS: AQUA aNO3 + CHOCHOHCOOm = CHOCOCOOm + aHO2 + NO3m + Hp - aO2 TEMP3: A: 5.4e9 B: 0.0 COMMENT 175 CLASS: AQUA aHOOCCOCOOH = aCO2 + aCHOH2COOH - [aH2O] TEMP3: A: 1.0e-5 B: 0.0 COMMENT 179 CLASS: AQUA HOOCCOCOOm = aCO2 + CHOH2COOm - [aH2O] TEMP3: A: 1.0e-6 B: 0.0 COMMENT CLASS: AQUA aO2CH3CHOH + aO2CH3CHOH = aH2O2 + 2 aCH3COOH TEMP3: A: 3.5e8 B: 0.0 COMMENT 215 CLASS: AQUA aCH3COH2O2 = aCH3COOH + aHO2 TEMP3: A: 1000 B: 0.0 COMMENT END ORGANIC EXTENSION 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 FACTOR: $aH2O 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 FACTOR: $aH2O 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 FACTOR: $aH2O 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 aCH3COOH = 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 FACTOR: $aH2O CLASS: DISS FEOHpp + [aH2O] = FEOH2p + Hp DCONST: A: 1.4e-7 B: 8.0e9 FACTOR: $aH2O CLASS: DISS aHCHO + [aH2O] = aCH2OH2 DTEMP: A: 36.0 B: 4030.0 C: 5.1e-3 FACTOR: $aH2O CLASS: DISS aCH3CHO + [aH2O] = aCH3CHOH2 DTEMP: A: 2.46e-2 B: 2500.0 C: 5.69e-3 FACTOR: $aH2O CLASS: AQUA #E20 in Deguillaume_2009_ESM C-Aqueous phase equilibriums 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: 6.0e5 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 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 BROHm + BRm = BR2m + OHm DCONST: A: 70.0 B: 2.7e6 CLASS: DISS MNppp + [aH2O] = MNOHpp + Hp DCONST: A: 0.93 B: 2e10 FACTOR: $aH2O 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 MNOHpp + [aH2O] = MNOH2p + Hp DCONST: A: 1e-5 B: 2e10 FACTOR: $aH2O CLASS: DISS aHO3 = Hp + O3m DCONST: A: 5e-9 B: 5.2e+10 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 FEppp + C2O4mm = FEC2O4p DCONST: A: 2.9e9 B: 7.5e6 CLASS: DISS FEC2O4p + C2O4mm = FEC2O42m DCONST: A: 6.3e6 B: 1.89e4 CLASS: DISS FEC2O42m + C2O4mm = FEC2O43mmm DCONST: A: 3.8e4 B: 38 CLASS: DISS SO4m + CLm = SO4mm + aCL DCONST: A: 1.2 B: 2.1e8 CLASS: DISS aNO3 + CLm = NO3m + aCL DCONST: A: 3.4 B: 1e8 CLASS: DISS aPAA = Hp + PAAm DCONST: A: 6.3e-9 B: 5e10 COMMENT Equilibrium reactions organic extension COMMENT E2 CLASS: DISS aCH3COCOOH = Hp + CH3COCOOm DCONST: A: 3.55e-3 B: 5e10 COMMENT E8 CLASS: DISS aCH2OHCOOH = Hp + CH2OHCOOm DCONST: A: 1.48e-4 B: 5e10 COMMENT E10 CLASS: DISS aACO3 + [aH2O] = aCH3COH2O2 DCONST: A: 367 B: 3e4 FACTOR: $aH2O COMMENT E12 CLASS: DISS aHOOCCHOHCOCHO = OOCCHOHCOCHOm + Hp DCONST: A: 4.57e-5 B: 5.0e10 COMMENT E13 CLASS: DISS aHOOCCHOHCOCOOH = HOOCCHOHCOCOOm + Hp DCONST: A: 6.03e-3 B: 5.0e10 COMMENT E14 CLASS: DISS aHOCH2COCOOH = HOCH2COCOOm + Hp DCONST: A: 3.55e-3 B: 5.0e10 COMMENT E15 CLASS: DISS aHOOCCHOHCHOHCHO = OOCCHOHCHOHCHOm + Hp DCONST: A: 4.57e-5 B: 5.0e10 COMMENT E16 CLASS: DISS aHOOCCHOHCHOHCOOH = OOCCHOHCHOHCOOHm + Hp DCONST: A: 1.05e-3 B: 5.0e10 COMMENT E17 CLASS: DISS aCHOCOCOOH = CHOCOCOOm + Hp DCONST: A: 3.55e-3 B: 5.0e10 COMMENT E18 CLASS: DISS aHOOCCOCOOH = HOOCCOCOOm + Hp DCONST: A: 3.16e-3 B: 5.0e10 COMMENT E28 CLASS: DISS aCHOCHOHCOOH = CHOCHOHCOOm + Hp DCONST: A: 1.35e-5 B: 5.0e10 COMMENT E32 CLASS: DISS aOHCCH2OH + [aH2O] = aOH2CHCH2OH DCONST: A: 1.64e-1 B: 9.6e-3 FACTOR: $aH2O COMMENT E35 CLASS: DISS HOOCCOCOOm = OOCCOCOOmm + Hp DCONST: A: 1.64e-4 B: 5.0e10