Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 533.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.6E-011 (Modified Grain method)
Subcooled liquid VP: 3.94E-009 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): 0.2971
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9869 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.91E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.509E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -9.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.739
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7656
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0409 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2221 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4820
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.8871
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): 5.25E-007 Pa (3.94E-009 mm Hg)
Log Koa (Koawin est ): 14.739
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.71
Octanol/air (Koa) model: 135
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.2998 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 215.8998 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.688E+006
Log Koc: 6.429
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 = 3.382 (BCF = 2412)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 8.91E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.437E+008 hours (5.989E+006 days)
Half-Life from Model Lake : 1.568E+009 hours (6.533E+007 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.45 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 0.00248 0.944 1000
Water 2.74 4.32e+003 1000
Soil 71.9 8.64e+003 1000
Sediment 25.4 3.89e+004 0
Persistence Time: 8.51e+003 hr