Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 681.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 297.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-017 (Modified Grain method)
Subcooled liquid VP: 2.75E-014 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): 1.213
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5857 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Allylic/Vinyl Nitriles
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.36E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.291E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -16.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.366
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2945
Biowin2 (Non-Linear Model) : 0.9955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0067 (months )
Biowin4 (Primary Survey Model) : 3.1758 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1234
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6024
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): 3.67E-012 Pa (2.75E-014 mm Hg)
Log Koa (Koawin est ): 20.366
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E+005
Octanol/air (Koa) model: 5.7E+007
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 = 240.1404 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.534 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec
Half-Life = 0.154 Days (at 7E11 mol/cm3)
Half-Life = 3.691 Hrs
Reaction With Nitrate Radicals May Be Important!
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 : 2.354E+006
Log Koc: 6.372
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 = 2.649 (BCF = 446.1)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 2.36E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.37E+014 hours (2.238E+013 days)
Half-Life from Model Lake : 5.858E+015 hours (2.441E+014 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 0.000739 0.829 1000
Water 8.12 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 5.64 1.3e+004 0
Persistence Time: 2.96e+003 hr