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CAS Num: 000098-86-2

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

CHEM : Ethanone, 1-phenyl-


MOL WT : 120.15

------------------------------ 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) = 1.67

Log Kow (Exper. database match) = 1.58

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

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

Boiling Pt (deg C): 189.81 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 43.5 (Mean VP of Antoine & Grain methods)

MP (exp database): 20 deg C

BP (exp database): 202 deg C

VP (exp database): 3.97E-01 mm Hg (5.29E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4484

log Kow used: 1.58 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6130 mg/L (25 deg C)

Exper. Ref: SOUTHWORTH,GR & KELLER,JL (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6148.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.81E-006 atm-m3/mole (9.94E-001 Pa-m3/mole)

Group Method: 1.09E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)

Exper Database: 1.04E-05 atm-m3/mole (1.05E+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: 1.149E-005 atm-m3/mole (1.165E+000 Pa-m3/mole)

VP: 0.326 mm Hg (source: MPBPVP)

WS: 4.48E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (exp database)

Log Kaw used: -3.371 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.951

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8253

Biowin2 (Non-Linear Model) : 0.9339

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9332 (weeks )

Biowin4 (Primary Survey Model) : 3.6571 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5139

Biowin6 (MITI Non-Linear Model): 0.6249

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1057

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): 52.9 Pa (0.397 mm Hg)

Log Koa (Koawin est ): 4.951

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

Mackay model : 5.67E-008

Octanol/air (Koa) model: 2.19E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.05E-006

Mackay model : 4.53E-006

Octanol/air (Koa) model: 1.75E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.8795 E-12 cm3/molecule-sec

Half-Life = 5.691 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 68.292 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.29E-006 (Junge-Pankow, Mackay avg)

1.75E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 51.85 L/kg (MCI method)

Log Koc: 1.715 (MCI method)

Koc : 98.77 L/kg (Kow method)

Log Koc: 1.995 (Kow method)

Experimental Log Koc: 1.8 (database)

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 = 0.124 (BCF = 1.332 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9936 days (HL = 0.1015 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.928)

Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.928)

log Kow used: 1.58 (expkow database)

Volatilization from Water:

Henry LC: 1.04E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 62.83 hours (2.618 days)

Half-Life from Model Lake : 777.3 hours (32.39 days)

Removal In Wastewater Treatment:

Total removal: 2.57 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 0.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.6 93.7 1000

Water 29.6 360 1000

Soil 65.7 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 435 hr

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