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CAS Num: 000108-21-4

SMILES : O=C(OC(C)C)C

CHEM : Acetic acid, 1-methylethyl ester

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------------ 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) = 1.28

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

Boiling Pt (deg C): 87.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -81.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 60.8 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.11E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -73.4 deg C

BP (exp database): 88.6 deg C

VP (exp database): 6.04E+01 mm Hg (8.05E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 9268

log Kow used: 1.28 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3.09e+004 mg/L (20 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21969 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.09E-004 atm-m3/mole (3.13E+001 Pa-m3/mole)

Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)

Exper Database: 2.78E-04 atm-m3/mole (2.82E+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: 8.816E-004 atm-m3/mole (8.933E+001 Pa-m3/mole)

VP: 60.8 mm Hg (source: MPBPVP)

WS: 9.27E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.28 (KowWin est)

Log Kaw used: -1.944 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.224

Log Koa (experimental database): 2.930

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8731

Biowin2 (Non-Linear Model) : 0.9965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1137 (weeks )

Biowin4 (Primary Survey Model) : 3.9293 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7026

Biowin6 (MITI Non-Linear Model): 0.8789

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6034

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): 8.05E+003 Pa (60.4 mm Hg)

Log Koa (Exp database): 2.930

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

Mackay model : 3.73E-010

Octanol/air (Koa) model: 2.09E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.35E-008

Mackay model : 2.98E-008

Octanol/air (Koa) model: 1.67E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.4807 E-12 cm3/molecule-sec

Half-Life = 3.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 36.875 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.16E-008 (Junge-Pankow, Mackay avg)

1.67E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.558 L/kg (MCI method)

Log Koc: 0.932 (MCI method)

Koc : 36.94 L/kg (Kow method)

Log Koc: 1.568 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.513 (BCF = 3.256 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6215 days (HL = 0.02391 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.256 (BCF = 1.804)

Log BAF Arnot-Gobas method (upper trophic) = 0.256 (BAF = 1.804)

log Kow used: 1.28 (estimated)

Volatilization from Water:

Henry LC: 0.000278 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.16 hours

Half-Life from Model Lake : 119.2 hours (4.967 days)

Removal In Wastewater Treatment:

Total removal: 13.24 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.65 percent

Total to Air: 11.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 15.9 75.5 1000

Water 42.5 360 1000

Soil 41.5 720 1000

Sediment 0.0931 3.24e+003 0

Persistence Time: 213 hr

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