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CAS Number: 85-19-8

SMILES : Oc1c(C(=O)c2ccccc2)cc(CL)cc1

CHEM : 5-CHLORO-2-HYDROXYBENZOPENONE

MOL FOR: C13 H9 CL1 O2

MOL WT : 232.67

------------------------------ 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) = 4.09

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

Boiling Pt (deg C): 358.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 126.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.06E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000274 (Modified Grain method)

Subcooled liquid VP: 2.13E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00284 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 36.09

log Kow used: 4.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1010.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 1.89E-007 atm-m3/mole (1.91E-002 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: 1.747E-008 atm-m3/mole (1.771E-003 Pa-m3/mole)

VP: 2.06E-006 mm Hg (source: MPBPVP)

WS: 36.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.09 (KowWin est)

Log Kaw used: -5.112 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.202

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7051

Biowin2 (Non-Linear Model) : 0.4860

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5343 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3691 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2738

Biowin6 (MITI Non-Linear Model): 0.1065

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4226

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): 0.00284 Pa (2.13E-005 mm Hg)

Log Koa (Koawin est ): 9.202

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

Mackay model : 0.00106

Octanol/air (Koa) model: 0.000391

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0368

Mackay model : 0.0779

Octanol/air (Koa) model: 0.0303

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.7878 E-12 cm3/molecule-sec

Half-Life = 0.991 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.898 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0573 (Junge-Pankow, Mackay avg)

0.0303 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2391 L/kg (MCI method)

Log Koc: 3.379 (MCI method)

Koc : 3547 L/kg (Kow method)

Log Koc: 3.550 (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 = 1.779 (BCF = 60.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4798 days (HL = 0.3313 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.104 (BCF = 127.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.104 (BAF = 127.1)

log Kow used: 4.09 (estimated)

Volatilization from Water:

Henry LC: 1.89E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4727 hours (196.9 days)

Half-Life from Model Lake : 5.169E+004 hours (2154 days)

Removal In Wastewater Treatment:

Total removal: 34.34 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.98 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.478 23.8 1000

Water 15.1 900 1000

Soil 82.3 1.8e+003 1000

Sediment 2.06 8.1e+003 0

Persistence Time: 1.29e+003 hr

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