Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 351.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)
Subcooled liquid VP: 0.000122 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): 1.664
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1138 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.60E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.477E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -5.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.482
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4460
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7580 (months )
Biowin4 (Primary Survey Model) : 2.9494 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3549
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4192
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): 0.0163 Pa (0.000122 mm Hg)
Log Koa (Koawin est ): 10.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000184
Octanol/air (Koa) model: 0.00745
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00662
Mackay model : 0.0145
Octanol/air (Koa) model: 0.373
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.4943 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.170 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.553E+004
Log Koc: 4.191
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 = 2.880 (BCF = 759)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 3.6E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.732E+004 hours (1138 days)
Half-Life from Model Lake : 2.982E+005 hours (1.243E+004 days)
Removal In Wastewater Treatment:
Total removal: 63.62 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.05 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 0.0741 6.34 1000
Water 9.25 1.44e+003 1000
Soil 77.8 2.88e+003 1000
Sediment 12.9 1.3e+004 0
Persistence Time: 2.37e+003 hr