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CAS Num: 000094-47-3
SMILES : O=C(OCCc(cccc1)c1)c(cccc2)c2
CHEM : Benzoic acid, 2-phenylethyl ester
MOL FOR: C15 H14 O2
MOL WT : 226.28
------------------------------ 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) = 4.03
Log Kow (Exper. database match) = 4.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 330.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0147 (Modified Grain method)
Subcooled liquid VP: 0.000371 mm Hg (25 deg C, Mod-Grain method)
: 0.0495 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.99
log Kow used: 4.01 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1923 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-006 atm-m3/mole (3.77E-001 Pa-m3/mole)
Group Method: 5.11E-007 atm-m3/mole (5.18E-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: 2.732E-006 atm-m3/mole (2.768E-001 Pa-m3/mole)
VP: 0.00011 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (exp database)
Log Kaw used: -3.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1249
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8085 (weeks )
Biowin4 (Primary Survey Model) : 3.6915 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4586
Biowin6 (MITI Non-Linear Model): 0.4865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3942
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): 0.0495 Pa (0.000371 mm Hg)
Log Koa (Koawin est ): 7.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.06E-005
Octanol/air (Koa) model: 1.65E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00219
Mackay model : 0.00483
Octanol/air (Koa) model: 0.00132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4623 E-12 cm3/molecule-sec
Half-Life = 1.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.167 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00351 (Junge-Pankow, Mackay avg)
0.00132 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4581 L/kg (MCI method)
Log Koc: 3.661 (MCI method)
Koc : 1196 L/kg (Kow method)
Log Koc: 3.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec
Kb Half-Life at pH 8: 172.299 days
Kb Half-Life at pH 7: 4.717 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.313 (BCF = 205.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1777 days (HL = 0.06641 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.451 (BCF = 28.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.451 (BAF = 28.26)
log Kow used: 4.01 (expkow database)
Volatilization from Water:
Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1725 hours (71.88 days)
Half-Life from Model Lake : 1.894E+004 hours (789.4 days)
Removal In Wastewater Treatment:
Total removal: 30.54 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.19 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.64 30.3 1000
Water 21.9 360 1000
Soil 73.4 720 1000
Sediment 3.09 3.24e+003 0
Persistence Time: 529 hr