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CAS Num: 000103-25-3
SMILES : O=C(OC)CCc(cccc1)c1
CHEM : Benzenepropanoic acid, methyl ester
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.57
Log Kow (Exper. database match) = 2.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.68 (Mean VP of Antoine & Grain methods)
BP (exp database): 238.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 683.4
log Kow used: 2.32 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 266.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)
Group Method: 3.46E-006 atm-m3/mole (3.50E-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: 1.584E-005 atm-m3/mole (1.605E+000 Pa-m3/mole)
VP: 0.0501 mm Hg (source: MPBPVP)
WS: 683 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (exp database)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9237 (weeks )
Biowin4 (Primary Survey Model) : 3.7761 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6026
Biowin6 (MITI Non-Linear Model): 0.7607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5736
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): 6.39 Pa (0.0479 mm Hg)
Log Koa (Koawin est ): 5.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.7E-007
Octanol/air (Koa) model: 6.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.7E-005
Mackay model : 3.76E-005
Octanol/air (Koa) model: 5.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5676 E-12 cm3/molecule-sec
Half-Life = 1.629 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.73E-005 (Junge-Pankow, Mackay avg)
5.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 138.9 L/kg (Kow method)
Log Koc: 2.143 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec
Kb Half-Life at pH 8: 94.207 days
Kb Half-Life at pH 7: 2.579 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.198 (BCF = 15.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5938 days (HL = 0.02548 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.437)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.437)
log Kow used: 2.32 (expkow database)
Volatilization from Water:
Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 218.1 hours (9.089 days)
Half-Life from Model Lake : 2487 hours (103.6 days)
Removal In Wastewater Treatment:
Total removal: 2.87 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.57 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.51 39.1 1000
Water 25.6 360 1000
Soil 71.6 720 1000
Sediment 0.261 3.24e+003 0
Persistence Time: 468 hr