SMILES : O=C(OCCc(cccc1)c1)CCCCC
CHEM : Hexanoic acid, 2-phenylethyl ester
CAS NUM: 006290-37-5
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.00193 mm Hg (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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.84E-005 atm-m3/mole
Group Method: 1.31E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.833E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2990
Log Koc: 3.476
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.793 (BCF = 620.9)
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: 103.8 hours (4.327 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 1.55 20.8 1000
Water 21.1 360 1000
Soil 68.5 720 1000
Sediment 8.83 3.24e+003 0
Persistence Time: 508 hr