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CAS Num: 005454-11-5
SMILES : O=C(OCCc(cccc1)c1)CCCCCC
CHEM : Heptanoic acid, 2-phenylethyl ester
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000406 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0542 (Modified Grain method)
Subcooled liquid VP: 0.000903 mm Hg (25 deg C, Mod-Grain method)
: 0.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.467
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.78548 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.75E-005 atm-m3/mole (7.85E+000 Pa-m3/mole)
Group Method: 1.86E-005 atm-m3/mole (1.88E+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: 8.534E-005 atm-m3/mole (8.647E+000 Pa-m3/mole)
VP: 0.000406 mm Hg (source: MPBPVP)
WS: 1.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -2.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1014
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0670 (weeks )
Biowin4 (Primary Survey Model) : 3.9440 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6410
Biowin6 (MITI Non-Linear Model): 0.7823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3858
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): 0.12 Pa (0.000903 mm Hg)
Log Koa (Koawin est ): 7.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-005
Octanol/air (Koa) model: 8.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000899
Mackay model : 0.00199
Octanol/air (Koa) model: 0.000663
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7434 E-12 cm3/molecule-sec
Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.339 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00144 (Junge-Pankow, Mackay avg)
0.000663 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4396 L/kg (MCI method)
Log Koc: 3.643 (MCI method)
Koc : 4383 L/kg (Kow method)
Log Koc: 3.642 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.727E-002 L/mol-sec
Kb Half-Life at pH 8: 103.820 days
Kb Half-Life at pH 7: 2.842 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.610 (BCF = 40.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7865 days (HL = 0.1635 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.837 (BCF = 68.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.837 (BAF = 68.69)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 49.75 hours (2.073 days)
Half-Life from Model Lake : 671.1 hours (27.96 days)
Removal In Wastewater Treatment:
Total removal: 78.70 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.85 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 18.7 1000
Water 22.6 360 1000
Soil 72.7 720 1000
Sediment 3.07 3.24e+003 0
Persistence Time: 476 hr