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CAS Num: 001125-21-9

SMILES : O=C(C(=CC(=O)C1)C)C1(C)C

CHEM : 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-

MOL FOR: C9 H12 O2

MOL WT : 152.19

------------------------------ 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) = 1.88

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 253.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0185 (Modified Grain method)

VP (Pa, 25 deg C) : 2.46 (Modified Grain method)

Subcooled liquid VP: 0.0358 mm Hg (25 deg C, Mod-Grain method)

: 4.77 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1839

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1124.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.35E-008 atm-m3/mole (1.37E-003 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: 2.014E-006 atm-m3/mole (2.041E-001 Pa-m3/mole)

VP: 0.0185 mm Hg (source: MPBPVP)

WS: 1.84E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -6.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.138

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5048

Biowin2 (Non-Linear Model) : 0.1441

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6058 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4303 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5896

Biowin6 (MITI Non-Linear Model): 0.6274

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7142

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): 4.77 Pa (0.0358 mm Hg)

Log Koa (Koawin est ): 8.138

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.28E-007

Octanol/air (Koa) model: 3.37E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.27E-005

Mackay model : 5.03E-005

Octanol/air (Koa) model: 0.00269

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.3177 E-12 cm3/molecule-sec

Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.727 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

3.65E-005 (Junge-Pankow, Mackay avg)

0.00269 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 162.8 L/kg (MCI method)

Log Koc: 2.212 (MCI method)

Koc : 732.5 L/kg (Kow method)

Log Koc: 2.865 (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 = 0.908 (BCF = 8.084 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0776 days (HL = 0.08364 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.793 (BCF = 6.214)

Log BAF Arnot-Gobas method (upper trophic) = 0.793 (BAF = 6.214)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.35E+004 hours (2229 days)

Half-Life from Model Lake : 5.838E+005 hours (2.432E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.0621 3.02 1000

Water 18.2 900 1000

Soil 81.6 1.8e+003 1000

Sediment 0.179 8.1e+003 0

Persistence Time: 1.27e+003 hr

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