TAA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58
    Log Kow (Exper. database match) =  2.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.609  (Modified Grain method)
    MP  (exp database):  94 deg C
    BP  (exp database):  155.5 deg C
    VP  (exp database):  3.64E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 17.5 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5377
       log Kow used: 2.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.9 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  HEDOC

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (exp database)
  Log Kaw used:  -2.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.2382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.3251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  2.33E+003 Pa (17.5 mm Hg)
  Log Koa (Koawin est  ): 5.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  2.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-008 
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  2.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9586 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.4
      Log Koc:  2.828 

 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 = 1.294 (BCF = 19.69)
       log Kow used: 2.59 (expkow database)

 Volatilization from Water:
    Henry LC:  8.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.489  hours
    Half-Life from Model Lake :      201.7  hours   (8.406 days)

 Removal In Wastewater Treatment:
    Total removal:               7.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:                4.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           1.25         1000       
   Water     19.9            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 775 hr