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CAS Num: 065416-17-3

SMILES : O=C(C(=C(CC1CC)CC)C)C1C

CHEM : 2-Cyclohexen-1-one, 3,5-diethyl-2,6-dimethyl-

MOL FOR: C12 H20 O1

MOL WT : 180.29

------------------------------ 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) = 4.11

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

Boiling Pt (deg C): 259.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0184 (Modified Grain method)

VP (Pa, 25 deg C) : 2.45 (Modified Grain method)

Subcooled liquid VP: 0.0271 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 16.91

log Kow used: 4.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.783 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 : 1.83E-004 atm-m3/mole (1.85E+001 Pa-m3/mole)

Group Method: 2.18E-004 atm-m3/mole (2.21E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.581E-004 atm-m3/mole (2.615E+001 Pa-m3/mole)

VP: 0.0184 mm Hg (source: MPBPVP)

WS: 16.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.11 (KowWin est)

Log Kaw used: -2.126 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.236

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6685

Biowin2 (Non-Linear Model) : 0.4989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7783 (weeks )

Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4386

Biowin6 (MITI Non-Linear Model): 0.2826

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1368

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): 3.61 Pa (0.0271 mm Hg)

Log Koa (Koawin est ): 6.236

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

Mackay model : 8.3E-007

Octanol/air (Koa) model: 4.23E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3E-005

Mackay model : 6.64E-005

Octanol/air (Koa) model: 3.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 116.4689 E-12 cm3/molecule-sec

Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.102 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

4.82E-005 (Junge-Pankow, Mackay avg)

3.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 454.2 L/kg (MCI method)

Log Koc: 2.657 (MCI method)

Koc : 2478 L/kg (Kow method)

Log Koc: 3.394 (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 = 2.380 (BCF = 239.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2344 days (HL = 1.716 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.672 (BCF = 469.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.673 (BAF = 470.8)

log Kow used: 4.11 (estimated)

Volatilization from Water:

Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.976 hours

Half-Life from Model Lake : 166.9 hours (6.953 days)

Removal In Wastewater Treatment:

Total removal: 40.23 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 33.79 percent

Total to Air: 6.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0751 0.454 1000

Water 20.9 360 1000

Soil 78.6 720 1000

Sediment 0.38 3.24e+003 0

Persistence Time: 397 hr

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