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CAS Num: 000122-70-3
SMILES : O=C(OCCc(cccc1)c1)CC
CHEM : Propanoic acid, 2-phenylethyl ester
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0514 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.86 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 238 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 136
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.014 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)
Group Method: 4.66E-006 atm-m3/mole (4.72E-001 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: 8.863E-005 atm-m3/mole (8.981E+000 Pa-m3/mole)
VP: 0.0514 mm Hg (source: MPBPVP)
WS: 136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -2.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0196
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
Biowin4 (Primary Survey Model) : 3.7559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6103
Biowin6 (MITI Non-Linear Model): 0.7651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5996
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): 6.55 Pa (0.0491 mm Hg)
Log Koa (Koawin est ): 6.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-007
Octanol/air (Koa) model: 2.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-005
Mackay model : 3.67E-005
Octanol/air (Koa) model: 2.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2888 E-12 cm3/molecule-sec
Half-Life = 1.290 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.485 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.66E-005 (Junge-Pankow, Mackay avg)
2.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 356.5 L/kg (Kow method)
Log Koc: 2.552 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.258E-001 L/mol-sec
Kb Half-Life at pH 8: 63.780 days
Kb Half-Life at pH 7: 1.746 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.688 (BCF = 48.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3772 days (HL = 0.04195 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.189 (BAF = 15.46)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 169.1 hours (7.046 days)
Half-Life from Model Lake : 1957 hours (81.53 days)
Removal In Wastewater Treatment:
Total removal: 6.47 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.10 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.17 31 1000
Water 24.9 360 1000
Soil 72.5 720 1000
Sediment 0.406 3.24e+003 0
Persistence Time: 469 hr