SMILES : C1CCC(=C(C(#N))c2ccccc2)CC1
CHEM : 2-cyclohexyl-2-cyclohexylideneacetonitrile
MOL FOR: C14 H15 N1
MOL WT : 197.28
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 332.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)
Subcooled liquid VP: 0.000347 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.283
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.976 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Allylic/Vinyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.56E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.454E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -3.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0887
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7028 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5028 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3366
Biowin6 (MITI Non-Linear Model): 0.2401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0230
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): 0.0463 Pa (0.000347 mm Hg)
Log Koa (Koawin est ): 7.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-005
Octanol/air (Koa) model: 7.5E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00234
Mackay model : 0.00516
Octanol/air (Koa) model: 0.0006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.9699 E-12 cm3/molecule-sec
Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.942 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.436250 E-17 cm3/molecule-sec
Half-Life = 0.258 Days (at 7E11 mol/cm3)
Half-Life = 6.200 Hrs
Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6980
Log Koc: 3.844
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.606 (BCF = 403.9)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 1.56E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 83.18 hours (3.466 days)
Half-Life from Model Lake : 708.5 hours (29.52 days)
Removal In Wastewater Treatment:
Total removal: 45.07 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 44.17 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.167 3.81 1000
Water 15.3 900 1000
Soil 77.4 1.8e+003 1000
Sediment 7.09 8.1e+003 0
Persistence Time: 1.11e+003 hr