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CAS Number: 77-25-8
SMILES : O=C(OCC)C(C(=O)OCC)(CC)CC
CHEM : Propanedioic acid, diethyl-, diethyl ester
MOL FOR: C11 H20 O4
MOL WT : 216.28
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0782 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 230 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 161.7
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 531.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-006 atm-m3/mole (2.32E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.376E-004 atm-m3/mole (1.394E+001 Pa-m3/mole)
VP: 0.0782 mm Hg (source: MPBPVP)
WS: 162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -4.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.779
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8090
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7895 (weeks )
Biowin4 (Primary Survey Model) : 3.8402 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0231
Biowin6 (MITI Non-Linear Model): 0.9667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6312
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): 9.83 Pa (0.0737 mm Hg)
Log Koa (Koawin est ): 6.779
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-007
Octanol/air (Koa) model: 1.48E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.1E-005
Mackay model : 2.44E-005
Octanol/air (Koa) model: 0.000118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9556 E-12 cm3/molecule-sec
Half-Life = 1.796 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.77E-005 (Junge-Pankow, Mackay avg)
0.000118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.98 L/kg (MCI method)
Log Koc: 1.699 (MCI method)
Koc : 206.5 L/kg (Kow method)
Log Koc: 2.315 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec
Kb Half-Life at pH 8: 1.880 years
Kb Half-Life at pH 7: 18.796 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.481 (BCF = 30.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9891 days (HL = 0.01026 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.643 (BCF = 4.4)
Log BAF Arnot-Gobas method (upper trophic) = 0.643 (BAF = 4.4)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 2.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 377.5 hours (15.73 days)
Half-Life from Model Lake : 4241 hours (176.7 days)
Removal In Wastewater Treatment:
Total removal: 4.17 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.93 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.83 43.1 1000
Water 29.9 360 1000
Soil 67.1 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 442 hr