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CAS Number: 617-54-9
SMILES : O=C(OC)C(=CC(=O)OC)C
CHEM : 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-
MOL FOR: C7 H10 O4
MOL WT : 158.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -92.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.213 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 28.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 210.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2189
log Kow used: 1.76 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 820 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 2.86e+004 mg/L (15 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80683 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-007 atm-m3/mole (2.20E-002 Pa-m3/mole)
Group Method: 8.48E-008 atm-m3/mole (8.59E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.025E-005 atm-m3/mole (2.052E+000 Pa-m3/mole)
VP: 0.213 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (KowWin est)
Log Kaw used: -5.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.812
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0206
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1301 (weeks )
Biowin4 (Primary Survey Model) : 4.0775 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9365
Biowin6 (MITI Non-Linear Model): 0.9497
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8675
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): 26.1 Pa (0.196 mm Hg)
Log Koa (Koawin est ): 6.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-007
Octanol/air (Koa) model: 1.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.15E-006
Mackay model : 9.18E-006
Octanol/air (Koa) model: 0.000127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2165 E-12 cm3/molecule-sec
Half-Life = 0.954 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.443 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):
6.67E-006 (Junge-Pankow, Mackay avg)
0.000127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 58.54 L/kg (Kow method)
Log Koc: 1.767 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.673E-003 L/mol-sec
Kb Half-Life at pH 8: 2.532 years
Kb Half-Life at pH 7: 25.323 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.829 (BCF = 6.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0884 days (HL = 0.008158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.290 (BCF = 1.95)
Log BAF Arnot-Gobas method (upper trophic) = 0.290 (BAF = 1.95)
log Kow used: 1.76 (estimated)
Volatilization from Water:
Henry LC: 8.48E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8684 hours (361.8 days)
Half-Life from Model Lake : 9.484E+004 hours (3952 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 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 0.767 11.8 1000
Water 35.8 360 1000
Soil 63.3 720 1000
Sediment 0.0806 3.24e+003 0
Persistence Time: 457 hr