Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 605.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-013 (Modified Grain method)
Subcooled liquid VP: 5.41E-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): 4.349e+004
log Kow used: 0.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 90749 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.14E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.741E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.23 (KowWin est)
Log Kaw used: 0.942 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): -0.712
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6712
Biowin2 (Non-Linear Model) : 0.6753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8449 (weeks )
Biowin4 (Primary Survey Model) : 3.6165 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2352
Biowin6 (MITI Non-Linear Model): 0.1089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7898
BioHC Half-Life (days) : 61.6251
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.21E-009 Pa (5.41E-011 mm Hg)
Log Koa (Koawin est ): -0.712
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 416
Octanol/air (Koa) model: 4.76E-014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 3.81E-012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 675.0000 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.409 Min
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 : 89.71
Log Koc: 1.953
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: 0.23 (estimated)
Volatilization from Water:
Henry LC: 0.214 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295 hours
Half-Life from Model Lake : 120.3 hours (5.012 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.81 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.27 percent
Total to Air: 98.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.708 0.38 1000
Water 97.8 360 1000
Soil 1.29 720 1000
Sediment 0.182 3.24e+003 0
Persistence Time: 63.1 hr