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CAS Num: 000585-84-2
SMILES : O=C(O)C(=CC(=O)O)CC(=O)O
CHEM : 1-Propene-1,2,3-tricarboxylic acid, (Z)-
MOL FOR: C6 H6 O6
MOL WT : 174.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 384.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.35E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000111 (Modified Grain method)
Subcooled liquid VP: 1.93E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00258 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.938e+005
log Kow used: -0.14 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.33e+005 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 4e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-017 atm-m3/mole (1.60E-012 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.871E-013 atm-m3/mole (1.000E-007 Pa-m3/mole)
VP: 8.35E-007 mm Hg (source: MPBPVP)
WS: 1.94E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.14 (KowWin est)
Log Kaw used: -15.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8827
Biowin2 (Non-Linear Model) : 0.9217
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9082 (days )
Biowin4 (Primary Survey Model) : 4.7532 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7933
Biowin6 (MITI Non-Linear Model): 0.7959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3489
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00257 Pa (1.93E-005 mm Hg)
Log Koa (Koawin est ): 15.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00117
Octanol/air (Koa) model: 275
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0404
Mackay model : 0.0853
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9058 E-12 cm3/molecule-sec
Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.945 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0629 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.95 L/kg (MCI method)
Log Koc: 1.806 (MCI method)
Koc : 1.198 L/kg (Kow method)
Log Koc: 0.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7639 days (HL = 0.1722 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.96)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.96)
log Kow used: -0.14 (estimated)
Volatilization from Water:
Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.89E+013 hours (2.037E+012 days)
Half-Life from Model Lake : 5.334E+014 hours (2.223E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.77e-009 10.9 1000
Water 22.1 55.9 1000
Soil 77.9 112 1000
Sediment 0.0505 503 0
Persistence Time: 128 hr