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CAS Num: 000937-30-4

SMILES : O=C(c(ccc(c1)CC)c1)C

CHEM : Ethanone, 1-(4-ethylphenyl)-

MOL FOR: C10 H12 O1

MOL WT : 148.21

------------------------------ 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) = 2.71

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 228.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0835 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)

MP (exp database): -20.6 deg C

BP (exp database): 125 @ 20 mm Hg deg C

VP (exp database): 9.14E-01 mm Hg (1.22E+002 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 373.1

log Kow used: 2.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 656.96 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.44E-005 atm-m3/mole (1.46E+000 Pa-m3/mole)

Group Method: 1.81E-005 atm-m3/mole (1.84E+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: 4.364E-005 atm-m3/mole (4.422E+000 Pa-m3/mole)

VP: 0.0835 mm Hg (source: MPBPVP)

WS: 373 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.71 (KowWin est)

Log Kaw used: -3.230 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.940

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7385

Biowin2 (Non-Linear Model) : 0.7366

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7743 (weeks )

Biowin4 (Primary Survey Model) : 3.5432 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3670

Biowin6 (MITI Non-Linear Model): 0.3718

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2185

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): 122 Pa (0.914 mm Hg)

Log Koa (Koawin est ): 5.940

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.46E-008

Octanol/air (Koa) model: 2.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.89E-007

Mackay model : 1.97E-006

Octanol/air (Koa) model: 1.71E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.6200 E-12 cm3/molecule-sec

Half-Life = 1.903 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.838 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.43E-006 (Junge-Pankow, Mackay avg)

1.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 158.7 L/kg (MCI method)

Log Koc: 2.200 (MCI method)

Koc : 416.6 L/kg (Kow method)

Log Koc: 2.620 (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 = 0.871 (BCF = 7.435 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2941 days (HL = 0.508 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.635 (BCF = 43.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.635 (BAF = 43.14)

log Kow used: 2.71 (estimated)

Volatilization from Water:

Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 40.62 hours (1.693 days)

Half-Life from Model Lake : 545.2 hours (22.72 days)

Removal In Wastewater Treatment:

Total removal: 4.81 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.72 percent

Total to Air: 0.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.13 45.7 1000

Water 25.8 360 1000

Soil 70.9 720 1000

Sediment 0.208 3.24e+003 0

Persistence Time: 449 hr

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