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CAS Num: 013706-86-0
SMILES : O=C(C(=O)CC(C)C)C
CHEM : 2,3-Hexanedione, 5-methyl-
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 0.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 171.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.16E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 138 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.252e+004
log Kow used: 0.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5844.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-007 atm-m3/mole (4.68E-002 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: 1.776E-005 atm-m3/mole (1.799E+000 Pa-m3/mole)
VP: 8.69 mm Hg (source: MPBPVP)
WS: 8.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.06 (KowWin est)
Log Kaw used: -4.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.784
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6865
Biowin2 (Non-Linear Model) : 0.7665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9159 (weeks )
Biowin4 (Primary Survey Model) : 3.6628 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3308
Biowin6 (MITI Non-Linear Model): 0.3129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.07E+003 Pa (8.03 mm Hg)
Log Koa (Koawin est ): 4.784
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E-009
Octanol/air (Koa) model: 1.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-007
Mackay model : 2.24E-007
Octanol/air (Koa) model: 1.19E-006
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):
1.63E-007 (Junge-Pankow, Mackay avg)
1.19E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 3.16 L/kg (Kow method)
Log Koc: 0.500 (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) = -1.2780 days (HL = 0.05272 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9767)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9767)
log Kow used: 0.06 (estimated)
Volatilization from Water:
Henry LC: 4.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1436 hours (59.83 days)
Half-Life from Model Lake : 1.576E+004 hours (656.6 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.37 29 1000
Water 44.6 360 1000
Soil 53 720 1000
Sediment 0.0834 3.24e+003 0
Persistence Time: 382 hr