Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.22
Log Kow (Exper. database match) = 2.07
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00448 (Modified Grain method)
MP (exp database): 172.5 deg C
Subcooled liquid VP: 0.151 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): 1.329e+004
log Kow used: 2.07 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4280 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.37E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.619E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (exp database)
Log Kaw used: -4.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0131
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
Biowin4 (Primary Survey Model) : 3.6121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2370
Biowin6 (MITI Non-Linear Model): 0.1608
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3076
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): 20.1 Pa (0.151 mm Hg)
Log Koa (Koawin est ): 6.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-007
Octanol/air (Koa) model: 2.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-006
Mackay model : 1.19E-005
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.6176 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.386 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1610
Log Koc: 3.207
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 = 0.894 (BCF = 7.832)
log Kow used: 2.07 (expkow database)
Volatilization from Water:
Henry LC: 2.37E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 303 hours (12.63 days)
Half-Life from Model Lake : 3408 hours (142 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 0.319 2.77 1000
Water 31.2 360 1000
Soil 68.4 720 1000
Sediment 0.119 3.24e+003 0
Persistence Time: 417 hr