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CAS Number: 3990-03-2
SMILES : O=C(OCC)C=CC(=O)O
CHEM : 2-Butenedioic acid (Z)-, monoethyl ester
MOL FOR: C6 H8 O4
MOL WT : 144.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 254.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00778 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04 (Modified Grain method)
MP (exp database): 70 deg C
Subcooled liquid VP: 0.0207 mm Hg (25 deg C, Mod-Grain method)
: 2.75 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.229e+004
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72587 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.75E-010 atm-m3/mole (5.82E-005 Pa-m3/mole)
Group Method: 4.55E-011 atm-m3/mole (4.62E-006 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: 1.201E-007 atm-m3/mole (1.216E-002 Pa-m3/mole)
VP: 0.00778 mm Hg (source: MPBPVP)
WS: 1.23E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -7.629 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.049
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9258
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3855 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2543 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8705
Biowin6 (MITI Non-Linear Model): 0.9207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9941
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): 2.76 Pa (0.0207 mm Hg)
Log Koa (Koawin est ): 9.049
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E-006
Octanol/air (Koa) model: 0.000275
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.93E-005
Mackay model : 8.69E-005
Octanol/air (Koa) model: 0.0215
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0907 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 10.0217 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.177 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.067 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.31E-005 (Junge-Pankow, Mackay avg)
0.0215 (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 : 7.509 L/kg (Kow method)
Log Koc: 0.876 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.131E-001 L/mol-sec
Kb Half-Life at pH 8: 37.643 days
Kb Half-Life at pH 7: 1.031 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3841 days (HL = 0.0413 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.395 (BCF = 2.481)
Log BAF Arnot-Gobas method (upper trophic) = 0.395 (BAF = 2.481)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 4.55E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.545E+007 hours (6.437E+005 days)
Half-Life from Model Lake : 1.685E+008 hours (7.022E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.0015 25.9 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr