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CAS Num: 000617-35-6

SMILES : O=C(OCC)C(=O)C

CHEM : Propanoic acid, 2-oxo-, ethyl ester

MOL FOR: C5 H8 O3

MOL WT : 116.12

------------------------------ 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) = -0.47

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 147.34 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.18 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 423 (Mean VP of Antoine & Grain methods)

MP (exp database): -50 deg C

BP (exp database): 155 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.59e+005

log Kow used: -0.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 85082 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.27E-007 atm-m3/mole (9.39E-002 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: 1.876E-006 atm-m3/mole (1.901E-001 Pa-m3/mole)

VP: 3.18 mm Hg (source: MPBPVP)

WS: 2.59E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.47 (KowWin est)

Log Kaw used: -4.421 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.951

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8664

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0828 (weeks )

Biowin4 (Primary Survey Model) : 3.9092 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7607

Biowin6 (MITI Non-Linear Model): 0.8897

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8748

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): 387 Pa (2.9 mm Hg)

Log Koa (Koawin est ): 3.951

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.76E-009

Octanol/air (Koa) model: 2.19E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.8E-007

Mackay model : 6.21E-007

Octanol/air (Koa) model: 1.75E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.7637 E-12 cm3/molecule-sec

Half-Life = 6.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 72.775 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.5E-007 (Junge-Pankow, Mackay avg)

1.75E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.609 L/kg (Kow method)

Log Koc: 0.207 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

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) = -2.2241 days (HL = 0.005969 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)

log Kow used: -0.47 (estimated)

Volatilization from Water:

Henry LC: 9.27E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 681.7 hours (28.4 days)

Half-Life from Model Lake : 7527 hours (313.6 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.09 146 1000

Water 43.4 360 1000

Soil 51.4 720 1000

Sediment 0.0813 3.24e+003 0

Persistence Time: 397 hr

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