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CAS Number: 78-95-5
SMILES : O=C(CCL)C
CHEM : 2-Propanone, 1-chloro-
MOL FOR: C3 H5 CL1 O1
MOL WT : 92.53
------------------------------ 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) = 0.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 111.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -59.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.18E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -44.5 deg C
BP (exp database): 119 deg C
VP (exp database): 1.20E+01 mm Hg (1.60E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.182e+005
log Kow used: 0.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3386e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Ketones (2 free H)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-005 atm-m3/mole (1.77E+000 Pa-m3/mole)
Group Method: 1.20E-005 atm-m3/mole (1.21E+000 Pa-m3/mole)
Exper Database: 1.65E-05 atm-m3/mole (1.67E+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: 1.689E-005 atm-m3/mole (1.712E+000 Pa-m3/mole)
VP: 16.4 mm Hg (source: MPBPVP)
WS: 1.18E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.02 (KowWin est)
Log Kaw used: -3.171 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5989
Biowin2 (Non-Linear Model) : 0.3518
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7990 (weeks )
Biowin4 (Primary Survey Model) : 3.5914 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6055
Biowin6 (MITI Non-Linear Model): 0.6219
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3760
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): 1.6E+003 Pa (12 mm Hg)
Log Koa (Koawin est ): 3.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-009
Octanol/air (Koa) model: 3.81E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-008
Mackay model : 1.5E-007
Octanol/air (Koa) model: 3.05E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.3682 E-12 cm3/molecule-sec
Half-Life = 29.050 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.09E-007 (Junge-Pankow, Mackay avg)
3.05E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.51 L/kg (MCI method)
Log Koc: 0.654 (MCI method)
Koc : 13.54 L/kg (Kow method)
Log Koc: 1.132 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3185 days (HL = 0.04803 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9662)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9662)
log Kow used: 0.02 (estimated)
Volatilization from Water:
Henry LC: 1.65E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 35.11 hours (1.463 days)
Half-Life from Model Lake : 463.7 hours (19.32 days)
Removal In Wastewater Treatment:
Total removal: 2.75 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.56 697 1000
Water 40.8 360 1000
Soil 49.6 720 1000
Sediment 0.0823 3.24e+003 0
Persistence Time: 368 hr