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CAS Num: 000105-53-3
SMILES : O=C(OCC)CC(=O)OCC
CHEM : Propanedioic acid, diethyl ester
MOL FOR: C7 H12 O4
MOL WT : 160.17
------------------------------ 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) = 0.90
Log Kow (Exper. database match) = 0.96
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.361 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 48.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 200 deg C
VP (exp database): 2.69E-01 mm Hg (3.59E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.034e+004
log Kow used: 0.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.32e+004 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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: Incomplete
Exper Database: 2.10E-06 atm-m3/mole (2.13E-001 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: 7.358E-006 atm-m3/mole (7.455E-001 Pa-m3/mole)
VP: 0.361 mm Hg (source: MPBPVP)
WS: 1.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.96 (exp database)
Log Kaw used: -4.066 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.026
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): 35.9 Pa (0.269 mm Hg)
Log Koa (Koawin est ): 5.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-008
Octanol/air (Koa) model: 2.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-006
Mackay model : 6.69E-006
Octanol/air (Koa) model: 2.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4131 E-12 cm3/molecule-sec
Half-Life = 3.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 37.605 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.86E-006 (Junge-Pankow, Mackay avg)
2.08E-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 : 21.13 L/kg (Kow method)
Log Koc: 1.325 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.953E+000 L/mol-sec
Kb Half-Life at pH 8: 1.620 days
Kb Half-Life at pH 7: 16.198 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6110 days (HL = 0.002449 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.058)
Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.058)
log Kow used: 0.96 (expkow database)
Volatilization from Water:
Henry LC: 2.1E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 354.1 hours (14.76 days)
Half-Life from Model Lake : 3969 hours (165.4 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.28 75.2 1000
Water 38.1 360 1000
Soil 57.5 720 1000
Sediment 0.0858 3.24e+003 0
Persistence Time: 401 hr