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CAS Num: 000108-10-1


CHEM : 2-Pentanone, 4-methyl-

MOL FOR: C6 H12 O1

MOL WT : 100.16

------------------------------ 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) = 1.16

Log Kow (Exper. database match) = 1.31

Exper. Ref: TANII,H & HASHIMOTO,K (1986)

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

Boiling Pt (deg C): 104.57 (Adapted Stein & Brown method)

Melting Pt (deg C): -66.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 21.8 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.9E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -84 deg C

BP (exp database): 116.5 deg C

VP (exp database): 1.99E+01 mm Hg (2.65E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 8888

log Kow used: 1.31 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18934 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.16E-004 atm-m3/mole (1.17E+001 Pa-m3/mole)

Group Method: 1.34E-004 atm-m3/mole (1.36E+001 Pa-m3/mole)

Exper Database: 1.38E-04 atm-m3/mole (1.40E+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: 3.232E-004 atm-m3/mole (3.275E+001 Pa-m3/mole)

VP: 21.8 mm Hg (source: MPBPVP)

WS: 8.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (exp database)

Log Kaw used: -2.249 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.559

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7067

Biowin2 (Non-Linear Model) : 0.7565

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9553 (weeks )

Biowin4 (Primary Survey Model) : 3.6810 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5319

Biowin6 (MITI Non-Linear Model): 0.7017

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0656

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): 2.65E+003 Pa (19.9 mm Hg)

Log Koa (Koawin est ): 3.559

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

Mackay model : 1.13E-009

Octanol/air (Koa) model: 8.89E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.08E-008

Mackay model : 9.05E-008

Octanol/air (Koa) model: 7.11E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.8642 E-12 cm3/molecule-sec

Half-Life = 1.207 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.480 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.56E-008 (Junge-Pankow, Mackay avg)

7.11E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12.6 L/kg (MCI method)

Log Koc: 1.100 (MCI method)

Koc : 70.03 L/kg (Kow method)

Log Koc: 1.845 (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 = 0.531 (BCF = 3.399 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0031 days (HL = 0.09929 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.569)

Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.569)

log Kow used: 1.31 (expkow database)

Volatilization from Water:

Henry LC: 0.000138 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 5.267 hours

Half-Life from Model Lake : 141.4 hours (5.891 days)

Removal In Wastewater Treatment:

Total removal: 8.28 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.73 percent

Total to Air: 6.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.61 18.2 1000

Water 40.5 360 1000

Soil 54.8 720 1000

Sediment 0.0956 3.24e+003 0

Persistence Time: 255 hr

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