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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

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