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CAS Number: 624-49-7
SMILES : O=C(OC)C=CC(=O)OC
CHEM : 2-Butenedioic acid (E)-, dimethyl 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) = 1.21
Log Kow (Exper. database match) = 0.22
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 0.74
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 150.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0797 (Modified Grain method)
VP (Pa, 25 deg C) : 10.6 (Modified Grain method)
MP (exp database): 103.5 deg C
BP (exp database): 193 deg C
VP (exp database): 3.00E-01 mm Hg (4.00E+001 Pa) at 25 deg C
Subcooled liquid VP: 1.79 mm Hg (25 deg C, exp database VP )
: 239 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.877e+004
log Kow used: 0.74 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8e+004 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5407e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-007 atm-m3/mole (1.40E-002 Pa-m3/mole)
Group Method: 1.34E-008 atm-m3/mole (1.36E-003 Pa-m3/mole)
Exper Database: 7.11E-07 atm-m3/mole (7.20E-002 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: 8.053E-007 atm-m3/mole (8.159E-002 Pa-m3/mole)
VP: 0.0797 mm Hg (source: MPBPVP)
WS: 1.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (exp database)
Log Kaw used: -4.537 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0273
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1611 (weeks )
Biowin4 (Primary Survey Model) : 4.0977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9840
Biowin6 (MITI Non-Linear Model): 0.9662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8736
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): 239 Pa (1.79 mm Hg)
Log Koa (Koawin est ): 5.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-008
Octanol/air (Koa) model: 4.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.54E-007
Mackay model : 1.01E-006
Octanol/air (Koa) model: 3.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3442 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 8.2752 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.456 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.293 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):
7.3E-007 (Junge-Pankow, Mackay avg)
3.72E-006 (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 : 15.97 L/kg (Kow method)
Log Koc: 1.203 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.718E-001 L/mol-sec
Kb Half-Life at pH 8: 11.941 days
Kb Half-Life at pH 7: 119.413 days
(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) = -2.5124 days (HL = 0.003073 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9952)
Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9952)
log Kow used: 0.74 (expkow database)
Volatilization from Water:
Henry LC: 7.11E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 989.8 hours (41.24 days)
Half-Life from Model Lake : 1.09E+004 hours (454.1 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.42 31.4 1000
Water 38 360 1000
Soil 59.5 720 1000
Sediment 0.0856 3.24e+003 0
Persistence Time: 407 hr