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CAS Num: 000092-68-2
SMILES : O=C(CCC(C(CCCC1)C1)C2)C2
CHEM : 1,1'-Bicyclohexyl -4-one
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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0104 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39 (Modified Grain method)
Subcooled liquid VP: 0.0143 mm Hg (25 deg C, Mod-Grain method)
: 1.91 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 30.41
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 336.75 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-004 atm-m3/mole (1.25E+001 Pa-m3/mole)
Group Method: 1.69E-005 atm-m3/mole (1.71E+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: 8.113E-005 atm-m3/mole (8.220E+000 Pa-m3/mole)
VP: 0.0104 mm Hg (source: MPBPVP)
WS: 30.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -2.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.109
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) : 0.4959
Biowin6 (MITI Non-Linear Model): 0.5060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5570
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): 1.91 Pa (0.0143 mm Hg)
Log Koa (Koawin est ): 6.109
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-006
Octanol/air (Koa) model: 3.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.68E-005
Mackay model : 0.000126
Octanol/air (Koa) model: 2.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.9694 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.140 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.13E-005 (Junge-Pankow, Mackay avg)
2.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 611.4 L/kg (MCI method)
Log Koc: 2.786 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.183 (BCF = 152.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1161 days (HL = 0.7655 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.341 (BCF = 219.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.342 (BAF = 219.6)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 1.69E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 47.89 hours (1.995 days)
Half-Life from Model Lake : 635 hours (26.46 days)
Removal In Wastewater Treatment:
Total removal: 22.84 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.86 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.995 10.3 1000
Water 24.2 360 1000
Soil 74.2 720 1000
Sediment 0.562 3.24e+003 0
Persistence Time: 456 hr