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CAS Number: 40552-84-9
SMILES : O=C(OC(c(cccc1)c1)C)CC(=O)C
CHEM : Butanoic acid, 3-oxo-, 1-phenylethyl ester
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00168 (Modified Grain method)
VP (Pa, 25 deg C) : 0.223 (Modified Grain method)
Subcooled liquid VP: 0.00323 mm Hg (25 deg C, Mod-Grain method)
: 0.43 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2437
log Kow used: 1.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1856.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-008 atm-m3/mole (1.28E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.871E-007 atm-m3/mole (1.896E-002 Pa-m3/mole)
VP: 0.00168 mm Hg (source: MPBPVP)
WS: 2.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.43 (KowWin est)
Log Kaw used: -6.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9585
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8831 (weeks )
Biowin4 (Primary Survey Model) : 3.7618 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6416
Biowin6 (MITI Non-Linear Model): 0.7654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2570
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): 0.431 Pa (0.00323 mm Hg)
Log Koa (Koawin est ): 7.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-006
Octanol/air (Koa) model: 1.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000252
Mackay model : 0.000557
Octanol/air (Koa) model: 0.00102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2164 E-12 cm3/molecule-sec
Half-Life = 1.302 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.621 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000404 (Junge-Pankow, Mackay avg)
0.00102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.3 L/kg (MCI method)
Log Koc: 1.871 (MCI method)
Koc : 70.16 L/kg (Kow method)
Log Koc: 1.846 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.373E-001 L/mol-sec
Kb Half-Life at pH 8: 14.931 days
Kb Half-Life at pH 7: 149.308 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.611 (BCF = 4.085 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2143 days (HL = 0.006105 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.149 (BCF = 1.41)
Log BAF Arnot-Gobas method (upper trophic) = 0.149 (BAF = 1.41)
log Kow used: 1.43 (estimated)
Volatilization from Water:
Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.673E+004 hours (2781 days)
Half-Life from Model Lake : 7.281E+005 hours (3.034E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.21 31.2 1000
Water 21.1 360 1000
Soil 78.6 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 694 hr