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CAS Number: 6322-49-2
SMILES : CLCCC(=O)C
CHEM : 4-CHLORO-2-BUTANONE
MOL FOR: C4 H7 CL1 O1
MOL WT : 106.55
------------------------------ 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) = 0.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 134.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -46.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.21 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.09E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.095e+004
log Kow used: 0.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44765 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 : 2.32E-005 atm-m3/mole (2.35E+000 Pa-m3/mole)
Group Method: 1.20E-006 atm-m3/mole (1.21E-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: 2.811E-005 atm-m3/mole (2.848E+000 Pa-m3/mole)
VP: 8.21 mm Hg (source: MPBPVP)
WS: 4.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.51 (KowWin est)
Log Kaw used: -3.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5923
Biowin2 (Non-Linear Model) : 0.3079
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7680 (weeks )
Biowin4 (Primary Survey Model) : 3.5712 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6132
Biowin6 (MITI Non-Linear Model): 0.6277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4019
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): 1.01E+003 Pa (7.57 mm Hg)
Log Koa (Koawin est ): 3.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E-009
Octanol/air (Koa) model: 8.38E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.07E-007
Mackay model : 2.38E-007
Octanol/air (Koa) model: 6.7E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.7384 E-12 cm3/molecule-sec
Half-Life = 6.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 73.835 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.73E-007 (Junge-Pankow, Mackay avg)
6.7E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.219 L/kg (MCI method)
Log Koc: 0.915 (MCI method)
Koc : 25.28 L/kg (Kow method)
Log Koc: 1.403 (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) = -1.1794 days (HL = 0.06617 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.058 (BCF = 1.142)
Log BAF Arnot-Gobas method (upper trophic) = 0.058 (BAF = 1.142)
log Kow used: 0.51 (estimated)
Volatilization from Water:
Henry LC: 1.2E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 504.7 hours (21.03 days)
Half-Life from Model Lake : 5592 hours (233 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.94 148 1000
Water 38 360 1000
Soil 57 720 1000
Sediment 0.0827 3.24e+003 0
Persistence Time: 419 hr