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CAS Num: 000141-05-9
SMILES : O=C(OCC)C=CC(=O)OCC
CHEM : 2-Butenedioic acid (Z)-, diethyl ester
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ 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) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 193.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)
MP (exp database): 1.5 deg C
BP (exp database): 214 deg C
VP (exp database): 1.05E-01 mm Hg (1.40E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 800.8
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.4e+004 mg/L (30 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15521 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-007 atm-m3/mole (2.47E-002 Pa-m3/mole)
Group Method: 2.45E-008 atm-m3/mole (2.48E-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: 5.036E-005 atm-m3/mole (5.102E+000 Pa-m3/mole)
VP: 0.178 mm Hg (source: MPBPVP)
WS: 801 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -5.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.201
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0139
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0991 (weeks )
Biowin4 (Primary Survey Model) : 4.0572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9994
Biowin6 (MITI Non-Linear Model): 0.9678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9256
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): 14 Pa (0.105 mm Hg)
Log Koa (Koawin est ): 7.201
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-007
Octanol/air (Koa) model: 3.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-006
Mackay model : 1.71E-005
Octanol/air (Koa) model: 0.000312
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2324 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 11.1634 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.498 Hrs (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):
1.24E-005 (Junge-Pankow, Mackay avg)
0.000312 (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 : 102.5 L/kg (Kow method)
Log Koc: 2.011 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.742E-001 L/mol-sec
Kb Half-Life at pH 8: 10.362 days
Kb Half-Life at pH 7: 103.622 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.116 (BCF = 13.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0886 days (HL = 0.008154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.478 (BCF = 3.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.478 (BAF = 3.004)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.136E+004 hours (1307 days)
Half-Life from Model Lake : 3.422E+005 hours (1.426E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.38 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 0.424 23.2 1000
Water 32.2 360 1000
Soil 67.3 720 1000
Sediment 0.0725 3.24e+003 0
Persistence Time: 568 hr