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CAS Number: 313973-37-4

SMILES : O=C(CCC=C)C(=C)C1CCCCC1

CHEM : 2-cyclohexyl-1,6-heptadien-3-one

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 4.56

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

Boiling Pt (deg C): 260.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0262 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.49 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.081

log Kow used: 4.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.0101 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 : 1.30E-004 atm-m3/mole (1.32E+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: 1.090E-003 atm-m3/mole (1.105E+002 Pa-m3/mole)

VP: 0.0262 mm Hg (source: MPBPVP)

WS: 6.08 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.56 (KowWin est)

Log Kaw used: -2.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.835

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6628

Biowin2 (Non-Linear Model) : 0.4564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7517 (weeks )

Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4986

Biowin6 (MITI Non-Linear Model): 0.4656

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4321

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): 3.49 Pa (0.0262 mm Hg)

Log Koa (Koawin est ): 6.835

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

Mackay model : 8.59E-007

Octanol/air (Koa) model: 1.68E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.1E-005

Mackay model : 6.87E-005

Octanol/air (Koa) model: 0.000134

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.0645 E-12 cm3/molecule-sec

Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.474 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec

Half-Life = 0.490 Days (at 7E11 mol/cm3)

Half-Life = 11.766 Hrs

Fraction sorbed to airborne particulates (phi):

4.99E-005 (Junge-Pankow, Mackay avg)

0.000134 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 980 L/kg (MCI method)

Log Koc: 2.991 (MCI method)

Koc : 4395 L/kg (Kow method)

Log Koc: 3.643 (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 = 2.677 (BCF = 475.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2283 days (HL = 1.692 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 594.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.776 (BAF = 597.6)

log Kow used: 4.56 (estimated)

Volatilization from Water:

Henry LC: 0.00013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.66 hours

Half-Life from Model Lake : 199.8 hours (8.327 days)

Removal In Wastewater Treatment:

Total removal: 60.61 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 57.71 percent

Total to Air: 2.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.322 2.36 1000

Water 20.8 360 1000

Soil 78.2 720 1000

Sediment 0.72 3.24e+003 0

Persistence Time: 428 hr

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