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CAS Num: 000645-13-6
SMILES : CC(=O)c1ccc(C(C)C)cc1
CHEM : Ethanone, 1-[4-(1-methylethyl)phenyl]-
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 3.13
Log Kow (Exper. database match) = 2.98
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.022 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.93 (Mean VP of Antoine & Grain methods)
BP (exp database): 254 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 190.6
log Kow used: 2.98 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 349.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-005 atm-m3/mole (1.93E+000 Pa-m3/mole)
Group Method: 2.50E-005 atm-m3/mole (2.54E+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: 2.464E-005 atm-m3/mole (2.497E+000 Pa-m3/mole)
VP: 0.022 mm Hg (source: MPBPVP)
WS: 191 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (exp database)
Log Kaw used: -3.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7318
Biowin2 (Non-Linear Model) : 0.6962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7433 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5229 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3716
Biowin6 (MITI Non-Linear Model): 0.3721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2576
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): 2.89 Pa (0.0217 mm Hg)
Log Koa (Koawin est ): 6.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-006
Octanol/air (Koa) model: 3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.75E-005
Mackay model : 8.29E-005
Octanol/air (Koa) model: 2.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5935 E-12 cm3/molecule-sec
Half-Life = 1.622 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.466 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.02E-005 (Junge-Pankow, Mackay avg)
2.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248.2 L/kg (MCI method)
Log Koc: 2.395 (MCI method)
Koc : 587.5 L/kg (Kow method)
Log Koc: 2.769 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.048 (BCF = 11.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1290 days (HL = 0.7429 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.881 (BCF = 76.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.881 (BAF = 76.1)
log Kow used: 2.98 (expkow database)
Volatilization from Water:
Henry LC: 2.5E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 31.13 hours (1.297 days)
Half-Life from Model Lake : 446.4 hours (18.6 days)
Removal In Wastewater Treatment:
Total removal: 6.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.36 percent
Total to Air: 1.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 38.9 1000
Water 19.5 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.277 8.1e+003 0
Persistence Time: 947 hr