Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 346.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.1E-008 (Modified Grain method)
MP (exp database): 283 deg C
Subcooled liquid VP: 4.37E-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): 1.077e+004
log Kow used: 0.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 888.84 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines-acid
Phenols-acid
Salicylic Acid-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.02E-012 atm-m3/mole
Group Method: 2.28E-015 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.141E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (KowWin est)
Log Kaw used: -9.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7336
Biowin2 (Non-Linear Model) : 0.9053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8701 (weeks )
Biowin4 (Primary Survey Model) : 3.5659 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.5429
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6183
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): 0.00583 Pa (4.37E-005 mm Hg)
Log Koa (Koawin est ): 10.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000515
Octanol/air (Koa) model: 0.0114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0183
Mackay model : 0.0396
Octanol/air (Koa) model: 0.478
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8772 E-12 cm3/molecule-sec
Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.148 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0289 (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: 0.98 (estimated)
Volatilization from Water:
Henry LC: 5.02E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.443E+008 hours (6.014E+006 days)
Half-Life from Model Lake : 1.575E+009 hours (6.56E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.000269 12.3 1000
Water 34.7 360 1000
Soil 65.2 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 608 hr