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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

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