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CAS Number: 99-91-2

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

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

MOL FOR: C8 H7 CL1 O1

MOL WT : 154.60

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.32

Log Kow (Exper. database match) = 2.32

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

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

Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.39 (Mean VP of Antoine & Grain methods)

MP (exp database): 20 deg C

BP (exp database): 232 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 755.9

log Kow used: 2.32 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1608.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.27E-006 atm-m3/mole (7.37E-001 Pa-m3/mole)

Group Method: 9.30E-006 atm-m3/mole (9.42E-001 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: 1.895E-005 atm-m3/mole (1.920E+000 Pa-m3/mole)

VP: 0.0704 mm Hg (source: MPBPVP)

WS: 756 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.32 (exp database)

Log Kaw used: -3.527 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.847

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4984

Biowin2 (Non-Linear Model) : 0.1604

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4094

Biowin6 (MITI Non-Linear Model): 0.3051

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4194

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): 8.88 Pa (0.0666 mm Hg)

Log Koa (Koawin est ): 5.847

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

Mackay model : 3.38E-007

Octanol/air (Koa) model: 1.73E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.22E-005

Mackay model : 2.7E-005

Octanol/air (Koa) model: 1.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.3524 E-12 cm3/molecule-sec

Half-Life = 7.909 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 94.909 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.96E-005 (Junge-Pankow, Mackay avg)

1.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 83.18 L/kg (MCI method)

Log Koc: 1.920 (MCI method)

Koc : 253.5 L/kg (Kow method)

Log Koc: 2.404 (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 v3.01):

Log BCF from regression-based method = 0.613 (BCF = 4.099 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1398 days (HL = 0.7248 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.324 (BCF = 21.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.324 (BAF = 21.08)

log Kow used: 2.32 (expkow database)

Volatilization from Water:

Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 79.55 hours (3.314 days)

Half-Life from Model Lake : 972 hours (40.5 days)

Removal In Wastewater Treatment:

Total removal: 3.18 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.57 percent

Total to Air: 0.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.94 190 1000

Water 25.1 900 1000

Soil 71.8 1.8e+003 1000

Sediment 0.148 8.1e+003 0

Persistence Time: 891 hr

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