Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 335.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-006 (Modified Grain method)
Subcooled liquid VP: 1.38E-005 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): 3.44e+004
log Kow used: 0.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 71572 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.03E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.445E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.47 (KowWin est)
Log Kaw used: -9.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7457
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8984 (weeks )
Biowin4 (Primary Survey Model) : 3.6514 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3383
Biowin6 (MITI Non-Linear Model): 0.1633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8415
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): 0.00184 Pa (1.38E-005 mm Hg)
Log Koa (Koawin est ): 10.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00163
Octanol/air (Koa) model: 0.00294
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0556
Mackay model : 0.115
Octanol/air (Koa) model: 0.19
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.5676 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.101 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 929.6
Log Koc: 2.968
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: 0.47 (estimated)
Volatilization from Water:
Henry LC: 6.03E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.133E+008 hours (4.72E+006 days)
Half-Life from Model Lake : 1.236E+009 hours (5.149E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000149 2.17 1000
Water 37.5 360 1000
Soil 62.4 720 1000
Sediment 0.0705 3.24e+003 0
Persistence Time: 589 hr