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CAS Num: 000120-51-4
SMILES : O=C(OCc(cccc1)c1)c(cccc2)c2
CHEM : Benzoic acid, phenylmethyl ester
MOL FOR: C14 H12 O2
MOL WT : 212.25
------------------------------ 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) = 3.54
Log Kow (Exper. database match) = 3.97
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 317.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000555 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0741 (Modified Grain method)
MP (exp database): 21 deg C
BP (exp database): 323.5 deg C
VP (exp database): 2.24E-04 mm Hg (2.99E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.39
log Kow used: 3.97 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.002 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-006 atm-m3/mole (2.84E-001 Pa-m3/mole)
Group Method: 2.34E-007 atm-m3/mole (2.37E-002 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: 1.007E-005 atm-m3/mole (1.020E+000 Pa-m3/mole)
VP: 0.000555 mm Hg (source: MPBPVP)
WS: 15.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (exp database)
Log Kaw used: -3.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0769
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9144 (weeks )
Biowin4 (Primary Survey Model) : 3.7803 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4509
Biowin6 (MITI Non-Linear Model): 0.4803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4827
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0299 Pa (0.000224 mm Hg)
Log Koa (Koawin est ): 7.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0001
Octanol/air (Koa) model: 2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00362
Mackay model : 0.00797
Octanol/air (Koa) model: 0.0016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9698 E-12 cm3/molecule-sec
Half-Life = 1.535 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00579 (Junge-Pankow, Mackay avg)
0.0016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2514 L/kg (MCI method)
Log Koc: 3.400 (MCI method)
Koc : 1136 L/kg (Kow method)
Log Koc: 3.055 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec
Kb Half-Life at pH 8: 63.443 days
Kb Half-Life at pH 7: 1.737 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.286 (BCF = 193.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3563 days (HL = 0.04402 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.282 (BCF = 19.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.282 (BAF = 19.15)
log Kow used: 3.97 (expkow database)
Volatilization from Water:
Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3647 hours (151.9 days)
Half-Life from Model Lake : 3.99E+004 hours (1663 days)
Removal In Wastewater Treatment:
Total removal: 28.72 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.40 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 36.8 1000
Water 20.8 360 1000
Soil 76.1 720 1000
Sediment 1.68 3.24e+003 0
Persistence Time: 567 hr