Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 404.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-007 (Modified Grain method)
Subcooled liquid VP: 6.31E-006 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): 0.06146
log Kow used: 5.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.055766 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.72E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.751E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.34 (KowWin est)
Log Kaw used: -3.954 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0213
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8820 (months )
Biowin4 (Primary Survey Model) : 2.8074 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0972
Biowin6 (MITI Non-Linear Model): 0.0458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1182
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6143
BioHC Half-Life (days) : 41.1437
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000841 Pa (6.31E-006 mm Hg)
Log Koa (Koawin est ): 9.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00357
Octanol/air (Koa) model: 0.000483
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.114
Mackay model : 0.222
Octanol/air (Koa) model: 0.0372
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.567 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.254E+005
Log Koc: 5.098
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 = 3.413 (BCF = 2587)
log Kow used: 5.34 (estimated)
Volatilization from Water:
Henry LC: 2.72E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 331.1 hours (13.79 days)
Half-Life from Model Lake : 3740 hours (155.8 days)
Removal In Wastewater Treatment:
Total removal: 85.90 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.16 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0842 5.13 1000
Water 6.41 1.44e+003 1000
Soil 53.4 2.88e+003 1000
Sediment 40.1 1.3e+004 0
Persistence Time: 2.67e+003 hr