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CAS Number: 57696-89-6
SMILES : O=C(C(=O)CC(C1)(C)C)C1C
CHEM : 1,2-Cyclohexanedione, 3,5,5-trimethyl-
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 0.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0294 (Modified Grain method)
VP (Pa, 25 deg C) : 3.92 (Modified Grain method)
Subcooled liquid VP: 0.0477 mm Hg (25 deg C, Mod-Grain method)
: 6.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.443e+004
log Kow used: 0.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1396.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-007 atm-m3/mole (3.63E-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: 4.134E-007 atm-m3/mole (4.189E-002 Pa-m3/mole)
VP: 0.0294 mm Hg (source: MPBPVP)
WS: 1.44E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.82 (KowWin est)
Log Kaw used: -4.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.653
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4902
Biowin2 (Non-Linear Model) : 0.2882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6463 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4718 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3741
Biowin6 (MITI Non-Linear Model): 0.2450
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0626
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): 6.36 Pa (0.0477 mm Hg)
Log Koa (Koawin est ): 5.653
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.72E-007
Octanol/air (Koa) model: 1.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.7E-005
Mackay model : 3.77E-005
Octanol/air (Koa) model: 8.83E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9966 E-12 cm3/molecule-sec
Half-Life = 1.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.051 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.74E-005 (Junge-Pankow, Mackay avg)
8.83E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 8.32 L/kg (Kow method)
Log Koc: 0.920 (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) = -1.0379 days (HL = 0.09165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.159 (BCF = 1.443)
Log BAF Arnot-Gobas method (upper trophic) = 0.159 (BAF = 1.443)
log Kow used: 0.82 (estimated)
Volatilization from Water:
Henry LC: 3.59E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2027 hours (84.44 days)
Half-Life from Model Lake : 2.221E+004 hours (925.5 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.27 32.1 1000
Water 41.2 900 1000
Soil 57.4 1.8e+003 1000
Sediment 0.0984 8.1e+003 0
Persistence Time: 740 hr