Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 594.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method)
Subcooled liquid VP: 1.04E-010 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): 0.002793
log Kow used: 6.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018215 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 : 4.94E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.445E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.45 (KowWin est)
Log Kaw used: -11.695 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2965
Biowin2 (Non-Linear Model) : 0.0092
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5186 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6477 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4347
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3031
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): 1.39E-008 Pa (1.04E-010 mm Hg)
Log Koa (Koawin est ): 18.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 216
Octanol/air (Koa) model: 3.43E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7421 E-12 cm3/molecule-sec
Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.188 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec
Half-Life = 0.910 Days (at 7E11 mol/cm3)
Half-Life = 21.829 Hrs
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.27E+007
Log Koc: 7.104
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 = 4.266 (BCF = 1.846e+004)
log Kow used: 6.45 (estimated)
Volatilization from Water:
Henry LC: 4.94E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.494E+010 hours (1.039E+009 days)
Half-Life from Model Lake : 2.721E+011 hours (1.134E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.36 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.59 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 0.000692 7.9 1000
Water 0.837 4.32e+003 1000
Soil 55.6 8.64e+003 1000
Sediment 43.6 3.89e+004 0
Persistence Time: 1.4e+004 hr