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CAS Num: 007774-60-9
SMILES : O=C(OC(c(cccc1)c1)(C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl ester
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0156 (Modified Grain method)
VP (Pa, 25 deg C) : 2.08 (Modified Grain method)
Subcooled liquid VP: 0.0167 mm Hg (25 deg C, Mod-Grain method)
: 2.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.5
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.823 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.40E-005 atm-m3/mole (4.45E+000 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: 2.066E-004 atm-m3/mole (2.093E+001 Pa-m3/mole)
VP: 0.0156 mm Hg (source: MPBPVP)
WS: 20.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -2.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.605
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7677
Biowin2 (Non-Linear Model) : 0.9857
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6934 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6305 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5019
Biowin6 (MITI Non-Linear Model): 0.4986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0694
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.23 Pa (0.0167 mm Hg)
Log Koa (Koawin est ): 6.605
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-006
Octanol/air (Koa) model: 9.89E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 7.91E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5663 E-12 cm3/molecule-sec
Half-Life = 1.922 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.059 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.82E-005 (Junge-Pankow, Mackay avg)
7.91E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 825.4 L/kg (MCI method)
Log Koc: 2.917 (MCI method)
Koc : 987.6 L/kg (Kow method)
Log Koc: 2.995 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.173E-002 L/mol-sec
Kb Half-Life at pH 8: 1.011 years
Kb Half-Life at pH 7: 10.106 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.214 (BCF = 163.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8483 days (HL = 0.1418 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.750 (BCF = 56.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.750 (BAF = 56.3)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 4.4E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.58 hours
Half-Life from Model Lake : 344.9 hours (14.37 days)
Removal In Wastewater Treatment:
Total removal: 25.64 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.61 percent
Total to Air: 1.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.58 46.1 1000
Water 16.2 900 1000
Soil 81.5 1.8e+003 1000
Sediment 0.739 8.1e+003 0
Persistence Time: 1e+003 hr