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CAS Num: 006290-37-5
SMILES : O=C(OCCc(cccc1)c1)CCCCC
CHEM : Hexanoic acid, 2-phenylethyl ester
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.144 (Modified Grain method)
Subcooled liquid VP: 0.00193 mm Hg (25 deg C, Mod-Grain method)
: 0.257 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.582
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.543 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.84E-005 atm-m3/mole (5.91E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+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: 6.833E-005 atm-m3/mole (6.923E+000 Pa-m3/mole)
VP: 0.00108 mm Hg (source: MPBPVP)
WS: 4.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -2.622 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1080
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0980 (weeks )
Biowin4 (Primary Survey Model) : 3.9643 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6333
Biowin6 (MITI Non-Linear Model): 0.7781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3598
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): 0.257 Pa (0.00193 mm Hg)
Log Koa (Koawin est ): 7.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-005
Octanol/air (Koa) model: 3.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000421
Mackay model : 0.000932
Octanol/air (Koa) model: 0.000285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3303 E-12 cm3/molecule-sec
Half-Life = 0.867 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.409 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000676 (Junge-Pankow, Mackay avg)
0.000285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2412 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 2348 L/kg (Kow method)
Log Koc: 3.371 (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 = 2.660 (BCF = 457.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9256 days (HL = 0.1187 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.703 (BCF = 50.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.703 (BAF = 50.41)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 67.85 hours (2.827 days)
Half-Life from Model Lake : 864.7 hours (36.03 days)
Removal In Wastewater Treatment:
Total removal: 58.29 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 57.48 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.67 20.8 1000
Water 23.3 360 1000
Soil 73.2 720 1000
Sediment 1.81 3.24e+003 0
Persistence Time: 473 hr