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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