Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 439.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-008 (Modified Grain method)
Subcooled liquid VP: 8.71E-007 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): 0.03494
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0055099 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.39E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.109E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -6.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8610
Biowin2 (Non-Linear Model) : 0.9220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1564 (months )
Biowin4 (Primary Survey Model) : 3.4001 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1676
Biowin6 (MITI Non-Linear Model): 0.0181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0041
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): 0.000116 Pa (8.71E-007 mm Hg)
Log Koa (Koawin est ): 12.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0258
Octanol/air (Koa) model: 0.596
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.483
Mackay model : 0.674
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.0267 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.915 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.243202 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.162 Min
Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.868E+005
Log Koc: 5.837
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 = 4.028 (BCF = 1.066e+004)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.89E+004 hours (3287 days)
Half-Life from Model Lake : 8.609E+005 hours (3.587E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.67 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.90 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 0.00597 0.545 1000
Water 2.58 1.44e+003 1000
Soil 36.4 2.88e+003 1000
Sediment 61 1.3e+004 0
Persistence Time: 4.05e+003 hr