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CAS Num: 002046-17-5
SMILES : COC(=O)CCCc1ccccc1
CHEM : Benzenebutanoic acid, methyl ester
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.06
Log Kow (Exper. database match) = 2.77
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.24 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 242
log Kow used: 2.77 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.014 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)
Group Method: 4.88E-006 atm-m3/mole (4.95E-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: 2.355E-005 atm-m3/mole (2.386E+000 Pa-m3/mole)
VP: 0.0243 mm Hg (source: MPBPVP)
WS: 242 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (exp database)
Log Kaw used: -2.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0196
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
Biowin4 (Primary Survey Model) : 3.7559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6103
Biowin6 (MITI Non-Linear Model): 0.7651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5996
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): 3.17 Pa (0.0238 mm Hg)
Log Koa (Koawin est ): 5.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45E-007
Octanol/air (Koa) model: 1.42E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.41E-005
Mackay model : 7.56E-005
Octanol/air (Koa) model: 1.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9807 E-12 cm3/molecule-sec
Half-Life = 1.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.083 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.49E-005 (Junge-Pankow, Mackay avg)
1.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 246.4 L/kg (Kow method)
Log Koc: 2.392 (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 = 1.495 (BCF = 31.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4673 days (HL = 0.03409 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.053 (BCF = 11.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.053 (BAF = 11.3)
log Kow used: 2.77 (expkow database)
Volatilization from Water:
Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 161.5 hours (6.731 days)
Half-Life from Model Lake : 1874 hours (78.09 days)
Removal In Wastewater Treatment:
Total removal: 4.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.03 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.23 32.2 1000
Water 24.9 360 1000
Soil 72.5 720 1000
Sediment 0.406 3.24e+003 0
Persistence Time: 470 hr