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CAS Number: 6285-05-8
SMILES : O=C(c(ccc(c1)CL)c1)CC
CHEM : 1-Propanone, 1-(4-chlorophenyl)-
MOL FOR: C9 H9 CL1 O1
MOL WT : 168.62
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0345 (Modified Grain method)
VP (Pa, 25 deg C) : 4.6 (Modified Grain method)
MP (exp database): 37.3 deg C
Subcooled liquid VP: 0.0446 mm Hg (25 deg C, Mod-Grain method)
: 5.94 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 249
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 509.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.65E-006 atm-m3/mole (9.78E-001 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+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: 3.074E-005 atm-m3/mole (3.115E+000 Pa-m3/mole)
VP: 0.0345 mm Hg (source: MPBPVP)
WS: 249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -3.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4917
Biowin2 (Non-Linear Model) : 0.1354
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5975 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4169 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4171
Biowin6 (MITI Non-Linear Model): 0.3103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3934
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): 5.95 Pa (0.0446 mm Hg)
Log Koa (Koawin est ): 6.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.04E-007
Octanol/air (Koa) model: 4.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.82E-005
Mackay model : 4.04E-005
Octanol/air (Koa) model: 3.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4813 E-12 cm3/molecule-sec
Half-Life = 4.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 51.728 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.93E-005 (Junge-Pankow, Mackay avg)
3.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 158.7 L/kg (MCI method)
Log Koc: 2.200 (MCI method)
Koc : 473.1 L/kg (Kow method)
Log Koc: 2.675 (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 = 0.935 (BCF = 8.618 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0012 days (HL = 0.9972 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.770 (BCF = 58.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.770 (BAF = 58.88)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 59.36 hours (2.473 days)
Half-Life from Model Lake : 756.5 hours (31.52 days)
Removal In Wastewater Treatment:
Total removal: 5.05 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.23 percent
Total to Air: 0.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.3 103 1000
Water 21.6 900 1000
Soil 75.9 1.8e+003 1000
Sediment 0.209 8.1e+003 0
Persistence Time: 945 hr