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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