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CAS Number: 567-75-9
SMILES : CC(C)CC(=O)C1C(=O)C(C(=O)C(C1(=O))(C)C)(C)C
CHEM : 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.83E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000645 (Modified Grain method)
Subcooled liquid VP: 6.88E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00917 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7124
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6785e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.64E-014 atm-m3/mole (3.69E-009 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: 2.376E-006 atm-m3/mole (2.407E-001 Pa-m3/mole)
VP: 4.83E-006 mm Hg (source: MPBPVP)
WS: 0.712 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -11.827 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2802
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0964 (months )
Biowin4 (Primary Survey Model) : 3.0677 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5396
Biowin6 (MITI Non-Linear Model): 0.3286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9778
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): 0.00917 Pa (6.88E-005 mm Hg)
Log Koa (Koawin est ): 17.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000327
Octanol/air (Koa) model: 2.55E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0117
Mackay model : 0.0255
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7022 E-12 cm3/molecule-sec
Half-Life = 0.914 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.968 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0186 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 548.4 L/kg (MCI method)
Log Koc: 2.739 (MCI method)
Koc : 1.538E+004 L/kg (Kow method)
Log Koc: 4.187 (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 = 3.089 (BCF = 1229 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6268 days (HL = 0.2362 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.990 (BCF = 97.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.990 (BAF = 97.83)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 3.64E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.625E+010 hours (1.094E+009 days)
Half-Life from Model Lake : 2.864E+011 hours (1.193E+010 days)
Removal In Wastewater Treatment:
Total removal: 82.88 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.17 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.84e-007 21.9 1000
Water 10.2 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 0.342 1.3e+004 0
Persistence Time: 2.73e+003 hr