Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 612.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.13E-014 (Modified Grain method)
Subcooled liquid VP: 3.49E-011 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): 0.0008671
log Kow used: 5.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0083622 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.04E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.803E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.85 (KowWin est)
Log Kaw used: -10.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4748
Biowin2 (Non-Linear Model) : 0.0054
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9264 (months )
Biowin4 (Primary Survey Model) : 2.9249 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3449
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7765
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): 4.65E-009 Pa (3.49E-011 mm Hg)
Log Koa (Koawin est ): 16.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 645
Octanol/air (Koa) model: 4.08E+003
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 = 113.4119 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.132 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 7.542E+005
Log Koc: 5.878
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 = 2.965 (BCF = 922.2)
log Kow used: 5.85 (estimated)
Volatilization from Water:
Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.221E+009 hours (5.087E+007 days)
Half-Life from Model Lake : 1.332E+010 hours (5.55E+008 days)
Removal In Wastewater Treatment:
Total removal: 91.39 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.63 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 0.0221 2.26 1000
Water 3.39 1.44e+003 1000
Soil 43 2.88e+003 1000
Sediment 53.5 1.3e+004 0
Persistence Time: 3.8e+003 hr