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CAS Number: 96-29-7
SMILES : N(O)=C(CC)C
CHEM : 2-Butanone, oxime
MOL FOR: C4 H9 N1 O1
MOL WT : 87.12
------------------------------ 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) = 1.69
Log Kow (Exper. database match) = 0.63
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 157 (Mean VP of Antoine & Grain methods)
MP (exp database): -29.5 deg C
BP (exp database): 152.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.663e+004
log Kow used: 0.63 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L (25 deg C)
Exper. Ref: HEDOC
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2010.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-005 atm-m3/mole (1.05E+000 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: 3.661E-006 atm-m3/mole (3.710E-001 Pa-m3/mole)
VP: 1.17 mm Hg (source: MPBPVP)
WS: 3.66E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (exp database)
Log Kaw used: -3.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7061
Biowin2 (Non-Linear Model) : 0.8547
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0066 (weeks )
Biowin4 (Primary Survey Model) : 3.7220 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5032
Biowin6 (MITI Non-Linear Model): 0.6175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
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): 140 Pa (1.05 mm Hg)
Log Koa (Koawin est ): 4.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-008
Octanol/air (Koa) model: 2.46E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-007
Mackay model : 1.71E-006
Octanol/air (Koa) model: 1.97E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4834 E-12 cm3/molecule-sec
Half-Life = 7.211 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 86.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.24E-006 (Junge-Pankow, Mackay avg)
1.97E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.8 L/kg (MCI method)
Log Koc: 2.064 (MCI method)
Koc : 3.519 L/kg (Kow method)
Log Koc: 0.546 (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) = -1.0525 days (HL = 0.08862 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.074 (BCF = 1.186)
Log BAF Arnot-Gobas method (upper trophic) = 0.074 (BAF = 1.186)
log Kow used: 0.63 (expkow database)
Volatilization from Water:
Henry LC: 1.04E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.5 hours (2.229 days)
Half-Life from Model Lake : 661.9 hours (27.58 days)
Removal In Wastewater Treatment:
Total removal: 2.43 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.19 173 1000
Water 26.4 360 1000
Soil 68.2 720 1000
Sediment 0.17 3.24e+003 0
Persistence Time: 464 hr