Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 475.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-010 (Modified Grain method)
Subcooled liquid VP: 1.63E-008 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): 66.74
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 164.04 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.80E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.596E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -11.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7023
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3127 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7722 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3704
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4085
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): 2.17E-006 Pa (1.63E-008 mm Hg)
Log Koa (Koawin est ): 14.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38
Octanol/air (Koa) model: 83.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.0737 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.750 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.828E+004
Log Koc: 4.583
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 = 1.921 (BCF = 83.34)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 1.8E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.183E+009 hours (2.576E+008 days)
Half-Life from Model Lake : 6.745E+010 hours (2.811E+009 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 2.43e-005 1.5 1000
Water 5.07 4.32e+003 1000
Soil 94.5 8.64e+003 1000
Sediment 0.418 3.89e+004 0
Persistence Time: 7.41e+003 hr