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CAS Number: 7379-12-6
SMILES : CCCC(=O)C(C)C
CHEM : 2-Methyl-3-hexanone
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.32E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 135 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4057
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6268.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole)
Group Method: 2.45E-004 atm-m3/mole (2.48E+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: 3.666E-004 atm-m3/mole (3.715E+001 Pa-m3/mole)
VP: 9.9 mm Hg (source: MPBPVP)
WS: 4.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -2.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7000
Biowin2 (Non-Linear Model) : 0.7179
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9243 (weeks )
Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5396
Biowin6 (MITI Non-Linear Model): 0.7068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0916
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): 1.22E+003 Pa (9.16 mm Hg)
Log Koa (Koawin est ): 3.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-009
Octanol/air (Koa) model: 1.78E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.87E-008
Mackay model : 1.97E-007
Octanol/air (Koa) model: 1.43E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.1873 E-12 cm3/molecule-sec
Half-Life = 1.488 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.858 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.43E-007 (Junge-Pankow, Mackay avg)
1.43E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.52 L/kg (MCI method)
Log Koc: 1.390 (MCI method)
Koc : 109.4 L/kg (Kow method)
Log Koc: 2.039 (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 = 0.760 (BCF = 5.749 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9086 days (HL = 0.1234 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.666 (BCF = 4.635)
Log BAF Arnot-Gobas method (upper trophic) = 0.666 (BAF = 4.635)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.644 hours
Half-Life from Model Lake : 129.4 hours (5.39 days)
Removal In Wastewater Treatment:
Total removal: 12.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 10.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.24 35.7 1000
Water 36.3 360 1000
Soil 55.4 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 249 hr