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CAS Num: 000563-80-4


CHEM : 2-Butanone, 3-methyl-

MOL FOR: C5 H10 O1

MOL WT : 86.13

------------------------------ 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) = 0.67

Log Kow (Exper. database match) = 0.84

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 80.27 (Adapted Stein & Brown method)

Melting Pt (deg C): -79.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 54.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.26E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -92 deg C

BP (exp database): 94.3 deg C

VP (exp database): 5.22E+01 mm Hg (6.96E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.436e+004

log Kow used: 0.84 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6.08e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56070 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.73E-005 atm-m3/mole (8.85E+000 Pa-m3/mole)

Group Method: 1.23E-004 atm-m3/mole (1.24E+001 Pa-m3/mole)

Exper Database: 9.73E-05 atm-m3/mole (9.86E+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: 2.535E-004 atm-m3/mole (2.569E+001 Pa-m3/mole)

VP: 54.5 mm Hg (source: MPBPVP)

WS: 2.44E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.84 (exp database)

Log Kaw used: -2.400 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.240

Log Koa (experimental database): 3.040

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7134

Biowin2 (Non-Linear Model) : 0.7913

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9863 (weeks )

Biowin4 (Primary Survey Model) : 3.7012 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5242

Biowin6 (MITI Non-Linear Model): 0.6966

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0396

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): 6.96E+003 Pa (52.2 mm Hg)

Log Koa (Exp database): 3.040

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.31E-010

Octanol/air (Koa) model: 2.69E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.56E-008

Mackay model : 3.45E-008

Octanol/air (Koa) model: 2.15E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.6178 E-12 cm3/molecule-sec

Half-Life = 4.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 49.030 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.5E-008 (Junge-Pankow, Mackay avg)

2.15E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.054 L/kg (MCI method)

Log Koc: 0.848 (MCI method)

Koc : 38.49 L/kg (Kow method)

Log Koc: 1.585 (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) = -1.1358 days (HL = 0.07315 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.435)

Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.435)

log Kow used: 0.84 (expkow database)

Volatilization from Water:

Henry LC: 9.73E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 6.531 hours

Half-Life from Model Lake : 149.1 hours (6.211 days)

Removal In Wastewater Treatment:

Total removal: 6.57 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.71 percent

Total to Air: 4.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.7 89.4 1000

Water 40.7 360 1000

Soil 48.6 720 1000

Sediment 0.0865 3.24e+003 0

Persistence Time: 282 hr

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