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CAS Number: 823-76-7
SMILES : O=C(C)C(CCC1)CC1
CHEM : ETHANONE, 1-CYCLOHEXYL-
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 173.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 172 (Mean VP of Antoine & Grain methods)
BP (exp database): 180.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1741
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7997.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.01E-005 atm-m3/mole (9.13E+000 Pa-m3/mole)
Group Method: 3.97E-005 atm-m3/mole (4.02E+000 Pa-m3/mole)
Exper Database: 3.38E-05 atm-m3/mole (3.42E+000 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: 1.230E-004 atm-m3/mole (1.247E+001 Pa-m3/mole)
VP: 1.29 mm Hg (source: MPBPVP)
WS: 1.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -2.860 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6943
Biowin2 (Non-Linear Model) : 0.6821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5659
Biowin6 (MITI Non-Linear Model): 0.6875
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1960
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 157 Pa (1.18 mm Hg)
Log Koa (Koawin est ): 4.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-008
Octanol/air (Koa) model: 1.91E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-007
Mackay model : 1.53E-006
Octanol/air (Koa) model: 1.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5032 E-12 cm3/molecule-sec
Half-Life = 0.690 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.279 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.11E-006 (Junge-Pankow, Mackay avg)
1.52E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.85 L/kg (MCI method)
Log Koc: 1.715 (MCI method)
Koc : 175.2 L/kg (Kow method)
Log Koc: 2.244 (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 v3.01):
Log BCF from regression-based method = 1.009 (BCF = 10.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6765 days (HL = 0.2106 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.008 (BCF = 10.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.18)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 20.61 hours
Half-Life from Model Lake : 319 hours (13.29 days)
Removal In Wastewater Treatment:
Total removal: 4.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.15 percent
Total to Air: 1.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.95 16.6 1000
Water 29.9 360 1000
Soil 68.1 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 394 hr