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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