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CAS Num: 000093-55-0

SMILES : O=C(c(cccc1)c1)CC

CHEM : 1-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) = 2.16

Log Kow (Exper. database match) = 2.19

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): 0.149 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.9 (Mean VP of Antoine & Grain methods)

MP (exp database): 18.6 deg C

BP (exp database): 217.5 deg C

VP (exp database): 1.70E-01 mm Hg (2.27E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1193

log Kow used: 2.19 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (20 deg C)

Exper. Ref: PAPA,AJ & SHERMAN,PDJR (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1994 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.30E-005 atm-m3/mole (1.32E+000 Pa-m3/mole)

Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)

Exper Database: 1.50E-05 atm-m3/mole (1.52E+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: 2.205E-005 atm-m3/mole (2.234E+000 Pa-m3/mole)

VP: 0.149 mm Hg (source: MPBPVP)

WS: 1.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.19 (exp database)

Log Kaw used: -3.212 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.402

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8186

Biowin2 (Non-Linear Model) : 0.9205

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9022 (weeks )

Biowin4 (Primary Survey Model) : 3.6368 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5216

Biowin6 (MITI Non-Linear Model): 0.6307

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1316

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 22.7 Pa (0.17 mm Hg)

Log Koa (Koawin est ): 5.402

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

Mackay model : 1.32E-007

Octanol/air (Koa) model: 6.19E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.78E-006

Mackay model : 1.06E-005

Octanol/air (Koa) model: 4.96E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.0084 E-12 cm3/molecule-sec

Half-Life = 3.555 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 42.665 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.68E-006 (Junge-Pankow, Mackay avg)

4.96E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.9 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 214.8 L/kg (Kow method)

Log Koc: 2.332 (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 = 0.527 (BCF = 3.364 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8179 days (HL = 0.1521 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.57)

log Kow used: 2.19 (expkow database)

Volatilization from Water:

Henry LC: 1.5E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 46.4 hours (1.933 days)

Half-Life from Model Lake : 603.3 hours (25.14 days)

Removal In Wastewater Treatment:

Total removal: 3.27 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.35 percent

Total to Air: 0.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.32 85.3 1000

Water 27 360 1000

Soil 68.5 720 1000

Sediment 0.157 3.24e+003 0

Persistence Time: 448 hr

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