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CAS Number: 87-24-1
SMILES : O=C(OCC)c(c(ccc1)C)c1
CHEM : Benzoic acid, 2-methyl-, ethyl ester
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)
MP (exp database): <-10 deg C
BP (exp database): 227 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 233.3
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 364.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-005 atm-m3/mole (5.15E+000 Pa-m3/mole)
Group Method: 2.62E-005 atm-m3/mole (2.66E+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: 8.456E-005 atm-m3/mole (8.568E+000 Pa-m3/mole)
VP: 0.0913 mm Hg (source: MPBPVP)
WS: 233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.552
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8982
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9017 (weeks )
Biowin4 (Primary Survey Model) : 3.7713 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6915
Biowin6 (MITI Non-Linear Model): 0.8128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2009
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): 11.4 Pa (0.0858 mm Hg)
Log Koa (Koawin est ): 5.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E-007
Octanol/air (Koa) model: 8.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.47E-006
Mackay model : 2.1E-005
Octanol/air (Koa) model: 7E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4432 E-12 cm3/molecule-sec
Half-Life = 3.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 37.277 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.52E-005 (Junge-Pankow, Mackay avg)
7E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 200.4 L/kg (MCI method)
Log Koc: 2.302 (MCI method)
Koc : 279.9 L/kg (Kow method)
Log Koc: 2.447 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.558 (BCF = 36.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8397 days (HL = 0.1447 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.519 (BCF = 33.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.519 (BAF = 33.05)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 2.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.94 hours (1.248 days)
Half-Life from Model Lake : 434.1 hours (18.09 days)
Removal In Wastewater Treatment:
Total removal: 6.06 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.57 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.1 74.5 1000
Water 24.8 360 1000
Soil 70.8 720 1000
Sediment 0.237 3.24e+003 0
Persistence Time: 454 hr