Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 321.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
Subcooled liquid VP: 0.00063 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): 510.7
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 246.42 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.48E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.538E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -3.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9279
Biowin2 (Non-Linear Model) : 0.9473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7744 (weeks )
Biowin4 (Primary Survey Model) : 3.5882 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1980
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4469
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): 0.084 Pa (0.00063 mm Hg)
Log Koa (Koawin est ): 7.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.57E-005
Octanol/air (Koa) model: 5.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00129
Mackay model : 0.00285
Octanol/air (Koa) model: 0.000444
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.0766 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.807 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.461500 E-17 cm3/molecule-sec
Half-Life = 0.784 Days (at 7E11 mol/cm3)
Half-Life = 18.819 Hrs
Fraction sorbed to airborne particulates (phi): 0.00207 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.087E+004
Log Koc: 4.319
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 = 1.890 (BCF = 77.58)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 2.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 346.3 hours (14.43 days)
Half-Life from Model Lake : 3900 hours (162.5 days)
Removal In Wastewater Treatment:
Total removal: 10.34 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.05 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.153 1.49 1000
Water 24.8 360 1000
Soil 74.3 720 1000
Sediment 0.829 3.24e+003 0
Persistence Time: 461 hr