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CAS Num: 000103-79-7

SMILES : O=C(Cc(cccc1)c1)C

CHEM : 2-Propanone, 1-phenyl-

MOL FOR: C9 H10 O1

MOL WT : 134.18

------------------------------ 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) = 1.47

Log Kow (Exper. database match) = 1.44

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 209.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.157 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.9 (Mean VP of Antoine & Grain methods)

MP (exp database): -15 deg C

BP (exp database): 216.5 deg C

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

Water Solubility at 25 deg C (mg/L): 5213

log Kow used: 1.44 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2269.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones

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

Bond Method : 4.00E-006 atm-m3/mole (4.05E-001 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: 5.317E-006 atm-m3/mole (5.388E-001 Pa-m3/mole)

VP: 0.157 mm Hg (source: MPBPVP)

WS: 5.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (exp database)

Log Kaw used: -3.786 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.226

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8733

Biowin2 (Non-Linear Model) : 0.9538

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8273 (weeks )

Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4165

Biowin6 (MITI Non-Linear Model): 0.4953

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0161

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): 19.3 Pa (0.145 mm Hg)

Log Koa (Koawin est ): 5.226

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

Mackay model : 1.55E-007

Octanol/air (Koa) model: 4.13E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.6E-006

Mackay model : 1.24E-005

Octanol/air (Koa) model: 3.3E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.6476 E-12 cm3/molecule-sec

Half-Life = 1.894 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.727 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.01E-006 (Junge-Pankow, Mackay avg)

3.3E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 92.6 L/kg (MCI method)

Log Koc: 1.967 (MCI method)

Koc : 82.64 L/kg (Kow method)

Log Koc: 1.917 (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 = 0.617 (BCF = 4.141 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2310 days (HL = 0.05875 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.448 (BCF = 2.803)

Log BAF Arnot-Gobas method (upper trophic) = 0.448 (BAF = 2.803)

log Kow used: 1.44 (expkow database)

Volatilization from Water:

Henry LC: 4E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 170.7 hours (7.114 days)

Half-Life from Model Lake : 1960 hours (81.65 days)

Removal In Wastewater Treatment:

Total removal: 2.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.23 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.89 45.5 1000

Water 27.7 360 1000

Soil 69.3 720 1000

Sediment 0.154 3.24e+003 0

Persistence Time: 453 hr

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