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CAS Num: 000079-20-9

SMILES : O=C(OC)C

CHEM : Acetic acid, methyl ester

MOL FOR: C3 H6 O2

MOL WT : 74.08

------------------------------ 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) = 0.37

Log Kow (Exper. database match) = 0.18

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 52.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -95.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 52.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.03E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -98 deg C

BP (exp database): 92 deg C

VP (exp database): 2.16E+02 mm Hg (2.88E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 9.39e+004

log Kow used: 0.18 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.43e+005 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1275e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.75E-004 atm-m3/mole (1.78E+001 Pa-m3/mole)

Group Method: 1.17E-004 atm-m3/mole (1.19E+001 Pa-m3/mole)

Exper Database: 1.15E-04 atm-m3/mole (1.17E+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: 5.471E-005 atm-m3/mole (5.543E+000 Pa-m3/mole)

VP: 52.7 mm Hg (source: MPBPVP)

WS: 9.39E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.18 (exp database)

Log Kaw used: -2.328 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.508

Log Koa (experimental database): 2.310

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8865

Biowin2 (Non-Linear Model) : 0.9976

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1757 (weeks )

Biowin4 (Primary Survey Model) : 3.9698 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8363

Biowin6 (MITI Non-Linear Model): 0.9464

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8488

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): 2.88E+004 Pa (216 mm Hg)

Log Koa (Exp database): 2.310

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

Mackay model : 1.04E-010

Octanol/air (Koa) model: 5.01E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.76E-009

Mackay model : 8.33E-009

Octanol/air (Koa) model: 4.01E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.2598 E-12 cm3/molecule-sec

Half-Life = 41.176 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.05E-009 (Junge-Pankow, Mackay avg)

4.01E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.064 L/kg (MCI method)

Log Koc: 0.486 (MCI method)

Koc : 9.101 L/kg (Kow method)

Log Koc: 0.959 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.279E-001 L/mol-sec

Kb Half-Life at pH 8: 62.702 days

Kb Half-Life at pH 7: 1.717 years

(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) = -1.9420 days (HL = 0.01143 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9433)

Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9433)

log Kow used: 0.18 (expkow database)

Volatilization from Water:

Henry LC: 0.000115 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 5.26 hours

Half-Life from Model Lake : 129.6 hours (5.398 days)

Removal In Wastewater Treatment:

Total removal: 7.29 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.68 percent

Total to Air: 5.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 18.5 753 1000

Water 41.2 360 1000

Soil 40.2 720 1000

Sediment 0.0808 3.24e+003 0

Persistence Time: 277 hr

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