Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 313.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-007 (Modified Grain method)
MP (exp database): 183 deg C
VP (exp database): 7.50E-08 mm Hg at 25 deg C
Subcooled liquid VP: 2.74E-006 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.81e+005
log Kow used: -1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-013 atm-m3/mole
Group Method: 1.51E-020 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.479E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.25 (KowWin est)
Log Kaw used: -11.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4518
Biowin2 (Non-Linear Model) : 0.0574
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3034 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9827 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7981
Biowin6 (MITI Non-Linear Model): 0.5578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7971
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000365 Pa (2.74E-006 mm Hg)
Log Koa (Koawin est ): 9.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00821
Octanol/air (Koa) model: 0.00238
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.229
Mackay model : 0.396
Octanol/air (Koa) model: 0.16
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7705 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.432 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
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 = 0.500 (BCF = 3.162)
log Kow used: -1.25 (estimated)
Volatilization from Water:
Henry LC: 1.42E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.25E+009 hours (2.188E+008 days)
Half-Life from Model Lake : 5.727E+010 hours (2.386E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 7.85e-006 4.86 1000
Water 34.4 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr