Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 551.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-012 (Modified Grain method)
Subcooled liquid VP: 1.33E-009 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): 12.86
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.468 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Allylic/Vinyl Nitriles
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.07E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.180E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -11.779 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5460
Biowin2 (Non-Linear Model) : 0.4807
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0180 (months )
Biowin4 (Primary Survey Model) : 2.9948 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1811
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9573
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): 1.77E-007 Pa (1.33E-009 mm Hg)
Log Koa (Koawin est ): 14.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.9
Octanol/air (Koa) model: 195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.1098 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.622 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec
Half-Life = 10.914 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5103
Log Koc: 3.708
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 = 1.701 (BCF = 50.29)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 4.07E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.528E+010 hours (1.053E+009 days)
Half-Life from Model Lake : 2.758E+011 hours (1.149E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000214 3.21 1000
Water 10.2 1.44e+003 1000
Soil 89.4 2.88e+003 1000
Sediment 0.341 1.3e+004 0
Persistence Time: 2.72e+003 hr