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CAS Num: 000078-93-3
SMILES : O=C(CC)C
CHEM : 2-Butanone
MOL FOR: C4 H8 O1
MOL WT : 72.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.26
Log Kow (Exper. database match) = 0.29
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 70.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -80.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 98.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -86.6 deg C
BP (exp database): 79.5 deg C
VP (exp database): 9.06E+01 mm Hg (1.21E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.61e+004
log Kow used: 0.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.23e+005 mg/L (25 deg C)
Exper. Ref: TAFT,RW ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96451 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-005 atm-m3/mole (6.67E+000 Pa-m3/mole)
Group Method: 5.60E-005 atm-m3/mole (5.68E+000 Pa-m3/mole)
Exper Database: 5.69E-05 atm-m3/mole (5.77E+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: 1.228E-004 atm-m3/mole (1.244E+001 Pa-m3/mole)
VP: 98.5 mm Hg (source: MPBPVP)
WS: 7.61E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.29 (exp database)
Log Kaw used: -2.633 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.923
Log Koa (experimental database): 2.710
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7200
Biowin2 (Non-Linear Model) : 0.8223
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0173 (weeks )
Biowin4 (Primary Survey Model) : 3.7215 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6656
Biowin6 (MITI Non-Linear Model): 0.8514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3110
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): 1.21E+004 Pa (90.6 mm Hg)
Log Koa (Exp database): 2.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-010
Octanol/air (Koa) model: 1.26E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.97E-009
Mackay model : 1.99E-008
Octanol/air (Koa) model: 1.01E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3329 E-12 cm3/molecule-sec
Half-Life = 8.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 96.295 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-008 (Junge-Pankow, Mackay avg)
1.01E-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 : 19.1 L/kg (Kow method)
Log Koc: 1.281 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2985 days (HL = 0.05029 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.031)
Log BAF Arnot-Gobas method (upper trophic) = 0.013 (BAF = 1.031)
log Kow used: 0.29 (expkow database)
Volatilization from Water:
Henry LC: 5.69E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.604 hours
Half-Life from Model Lake : 176 hours (7.332 days)
Removal In Wastewater Treatment:
Total removal: 4.75 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 2.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.6 223 1000
Water 41.1 360 1000
Soil 47.2 720 1000
Sediment 0.083 3.24e+003 0
Persistence Time: 314 hr