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CAS Num: 001502-22-3

SMILES : O=C(C(C(=CCCC1)C1)CCC2)C2

CHEM : Cyclohexanone, 2-(1-cyclohexen-1-yl)-

MOL FOR: C12 H18 O1

MOL WT : 178.28

------------------------------ 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) = 3.73

Log Kow (Exper. database match) = 3.17

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

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

Boiling Pt (deg C): 277.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0204 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.72 (Mean VP of Antoine & Grain methods)

MP (exp database): -78 deg C

BP (exp database): 265 deg C

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

Water Solubility at 25 deg C (mg/L): 110.2

log Kow used: 3.17 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 300 mg/L (25 deg C)

Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 449.34 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 : 1.28E-004 atm-m3/mole (1.30E+001 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: 4.342E-005 atm-m3/mole (4.400E+000 Pa-m3/mole)

VP: 0.0204 mm Hg (source: MPBPVP)

WS: 110 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.17 (exp database)

Log Kaw used: -2.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.451

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6695

Biowin2 (Non-Linear Model) : 0.5060

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7827 (weeks )

Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4760

Biowin6 (MITI Non-Linear Model): 0.5009

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5500

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): 2.75 Pa (0.0206 mm Hg)

Log Koa (Koawin est ): 5.451

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

Mackay model : 1.09E-006

Octanol/air (Koa) model: 6.93E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.94E-005

Mackay model : 8.74E-005

Octanol/air (Koa) model: 5.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 105.0488 E-12 cm3/molecule-sec

Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.222 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.34E-005 (Junge-Pankow, Mackay avg)

5.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 623.9 L/kg (MCI method)

Log Koc: 2.795 (MCI method)

Koc : 748.4 L/kg (Kow method)

Log Koc: 2.874 (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 = 1.759 (BCF = 57.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3186 days (HL = 0.4802 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.942 (BCF = 87.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.942 (BAF = 87.48)

log Kow used: 3.17 (expkow database)

Volatilization from Water:

Henry LC: 0.000128 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.47 hours

Half-Life from Model Lake : 193.4 hours (8.06 days)

Removal In Wastewater Treatment:

Total removal: 12.88 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.05 percent

Total to Air: 5.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.073 0.507 1000

Water 21.3 360 1000

Soil 78.1 720 1000

Sediment 0.503 3.24e+003 0

Persistence Time: 420 hr

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