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CAS Number: 99-36-5
SMILES : O=C(OC)c(cccc1C)c1
CHEM : Benzoic acid, 3-methyl-, methyl ester
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.38
Log Kow (Exper. database match) = 2.77
Exper. Ref: SOTOMATSU,T ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
BP (exp database): 221 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 326.4
log Kow used: 2.77 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1149.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-005 atm-m3/mole (3.88E+000 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 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: 7.568E-005 atm-m3/mole (7.668E+000 Pa-m3/mole)
VP: 0.125 mm Hg (source: MPBPVP)
WS: 326 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: -2.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9049
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9327 (weeks )
Biowin4 (Primary Survey Model) : 3.7915 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6838
Biowin6 (MITI Non-Linear Model): 0.8090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1749
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): 15.5 Pa (0.116 mm Hg)
Log Koa (Koawin est ): 5.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-007
Octanol/air (Koa) model: 9.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-006
Mackay model : 1.55E-005
Octanol/air (Koa) model: 7.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4794 E-12 cm3/molecule-sec
Half-Life = 7.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 86.757 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.13E-005 (Junge-Pankow, Mackay avg)
7.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107.8 L/kg (MCI method)
Log Koc: 2.033 (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 : 2.991E-002 L/mol-sec
Kb Half-Life at pH 8: 268.214 days
Kb Half-Life at pH 7: 7.343 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.495 (BCF = 31.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8576 days (HL = 0.1388 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.462 (BCF = 28.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.462 (BAF = 28.98)
log Kow used: 2.77 (expkow database)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 38.23 hours (1.593 days)
Half-Life from Model Lake : 519.9 hours (21.66 days)
Removal In Wastewater Treatment:
Total removal: 5.16 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.01 percent
Total to Air: 1.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.57 174 1000
Water 26.4 360 1000
Soil 67.9 720 1000
Sediment 0.162 3.24e+003 0
Persistence Time: 454 hr