SMILES : O=C(OC)Cc(cccc1)c1
CHEM : Benzeneacetic acid, methyl ester
CAS NUM: 000101-41-7
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.08
Log Kow (Exper. database match) = 1.83
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.157 (Mean VP of Antoine & Grain methods)
BP (exp database): 216.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2072
log Kow used: 1.83 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 839.48 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.497E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (exp database)
Log Kaw used: -3.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.066
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0330
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9547 (weeks )
Biowin4 (Primary Survey Model) : 3.7964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5949
Biowin6 (MITI Non-Linear Model): 0.7562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5476
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): 19.3 Pa (0.145 mm Hg)
Log Koa (Koawin est ): 5.066
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-007
Octanol/air (Koa) model: 2.86E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-006
Mackay model : 1.24E-005
Octanol/air (Koa) model: 2.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7413 E-12 cm3/molecule-sec
Half-Life = 2.859 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 34.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.01E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 140.1
Log Koc: 2.146
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec
Kb Half-Life at pH 8: 37.401 days
Kb Half-Life at pH 7: 1.024 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.709 (BCF = 5.118)
log Kow used: 1.83 (expkow database)
Volatilization from Water:
Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 79.37 hours (3.307 days)
Half-Life from Model Lake : 667.6 hours (27.82 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 0.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.52 68.6 1000
Water 32.9 360 1000
Soil 62.5 720 1000
Sediment 0.0983 3.24e+003 0
Persistence Time: 404 hr