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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

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