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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

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