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CAS Number: 627-73-6
SMILES : O=C(OCC)CCC(=O)OC
CHEM : BUTANEDIOIC ACID, ETHYL METHYL ESTER
MOL FOR: C7 H12 O4
MOL WT : 160.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -83.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.239 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 31.9 (Mean VP of Antoine & Grain methods)
MP (exp database): <-20 deg C
BP (exp database): 208.2 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.173e+004
log Kow used: 0.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22475 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.36E-007 atm-m3/mole (7.45E-002 Pa-m3/mole)
Group Method: 8.68E-008 atm-m3/mole (8.79E-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: 4.294E-006 atm-m3/mole (4.351E-001 Pa-m3/mole)
VP: 0.239 mm Hg (source: MPBPVP)
WS: 1.17E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.90 (KowWin est)
Log Kaw used: -4.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0197
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1256 (weeks )
Biowin4 (Primary Survey Model) : 4.0746 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0722
Biowin6 (MITI Non-Linear Model): 0.9840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0986
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): 29.3 Pa (0.22 mm Hg)
Log Koa (Koawin est ): 5.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-007
Octanol/air (Koa) model: 6.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.69E-006
Mackay model : 8.18E-006
Octanol/air (Koa) model: 5.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.5915 E-12 cm3/molecule-sec
Half-Life = 4.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 49.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.94E-006 (Junge-Pankow, Mackay avg)
5.19E-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 : 19.58 L/kg (Kow method)
Log Koc: 1.292 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.192E-002 L/mol-sec
Kb Half-Life at pH 8: 87.272 days
Kb Half-Life at pH 7: 2.389 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) = -2.6307 days (HL = 0.00234 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.037)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.037)
log Kow used: 0.90 (estimated)
Volatilization from Water:
Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8538 hours (355.7 days)
Half-Life from Model Lake : 9.325E+004 hours (3885 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.37 99 1000
Water 32.7 360 1000
Soil 65.8 720 1000
Sediment 0.0737 3.24e+003 0
Persistence Time: 548 hr