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CAS Num: 000623-42-7
SMILES : O=C(OC)CCC
CHEM : Butanoic acid, methyl 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) = 1.36
Log Kow (Exper. database match) = 1.29
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 102.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 33.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.43E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -85.8 deg C
BP (exp database): 102.8 deg C
VP (exp database): 3.23E+01 mm Hg (4.31E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9120
log Kow used: 1.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13109 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: 2.34E-004 atm-m3/mole (2.37E+001 Pa-m3/mole)
Exper Database: 2.05E-04 atm-m3/mole (2.08E+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: 4.892E-004 atm-m3/mole (4.957E+001 Pa-m3/mole)
VP: 33.2 mm Hg (source: MPBPVP)
WS: 9.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (exp database)
Log Kaw used: -2.077 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.367
Log Koa (experimental database): None
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) : 0.8517
Biowin6 (MITI Non-Linear Model): 0.9489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9008
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): 4.31E+003 Pa (32.3 mm Hg)
Log Koa (Koawin est ): 3.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-010
Octanol/air (Koa) model: 5.71E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-008
Mackay model : 5.57E-008
Octanol/air (Koa) model: 4.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8898 E-12 cm3/molecule-sec
Half-Life = 5.660 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 67.917 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.04E-008 (Junge-Pankow, Mackay avg)
4.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.65 L/kg (MCI method)
Log Koc: 1.027 (MCI method)
Koc : 37.41 L/kg (Kow method)
Log Koc: 1.573 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.518 (BCF = 3.297 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6244 days (HL = 0.02374 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.259 (BCF = 1.817)
Log BAF Arnot-Gobas method (upper trophic) = 0.259 (BAF = 1.817)
log Kow used: 1.29 (expkow database)
Volatilization from Water:
Henry LC: 0.000205 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.918 hours
Half-Life from Model Lake : 127.5 hours (5.311 days)
Removal In Wastewater Treatment:
Total removal: 10.77 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.69 percent
Total to Air: 8.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.9 84.4 1000
Water 39.9 360 1000
Soil 46.1 720 1000
Sediment 0.091 3.24e+003 0
Persistence Time: 242 hr