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CAS Num: 001321-30-8
SMILES : OC(=O)C=C(C(=O)O)CC(=O)OCC
CHEM : 1-Propene-1,2,3-tricarboxylic acid, monoethyl ester
MOL FOR: C8 H10 O6
MOL WT : 202.17
------------------------------ 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) = 0.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 363.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.76E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000768 (Modified Grain method)
Subcooled liquid VP: 6.33E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00843 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.049e+004
log Kow used: 0.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86186 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.70E-015 atm-m3/mole (6.78E-010 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: 5.025E-011 atm-m3/mole (5.092E-006 Pa-m3/mole)
VP: 5.76E-006 mm Hg (source: MPBPVP)
WS: 3.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (KowWin est)
Log Kaw used: -12.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.192
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9709
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6218 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5562 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9222
Biowin6 (MITI Non-Linear Model): 0.9098
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2804
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): 0.00844 Pa (6.33E-005 mm Hg)
Log Koa (Koawin est ): 13.192
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000355
Octanol/air (Koa) model: 3.82
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0127
Mackay model : 0.0276
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6365 E-12 cm3/molecule-sec
Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.412 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):
0.0202 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.22 L/kg (MCI method)
Log Koc: 1.050 (MCI method)
Koc : 2.745 L/kg (Kow method)
Log Koc: 0.439 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec
Kb Half-Life at pH 8: 40.783 days
Kb Half-Life at pH 7: 1.117 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.4685 days (HL = 0.034 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.153)
Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.153)
log Kow used: 0.63 (estimated)
Volatilization from Water:
Henry LC: 6.7E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.243E+011 hours (5.177E+009 days)
Half-Life from Model Lake : 1.355E+012 hours (5.648E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 2.23e-007 10.6 1000
Water 27.7 208 1000
Soil 72.3 416 1000
Sediment 0.0595 1.87e+003 0
Persistence Time: 416 hr