KI4025000

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) =  4.03
    Log Kow (Exper. database match) =  4.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0602  (Modified Grain method)
    MP  (exp database):  187 deg C
    VP  (exp database):  2.10E-01 mm Hg at 20 deg C
    Subcooled liquid VP: 8.4 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.152
       log Kow used: 4.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.663 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-003  atm-m3/mole
   Group Method:   6.14E-004  atm-m3/mole
   Exper Database: 3.89E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (exp database)
  Log Kaw used:  -0.799  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.939
      Log Koa (experimental database):  4.470

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5956  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  1.12E+003 Pa (8.4 mm Hg)
  Log Koa (Exp database): 4.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  7.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.67E-008 
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  5.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00389 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.802  hours
    Half-Life from Model Lake :      148.7  hours   (6.195 days)

 Removal In Wastewater Treatment:
    Total removal:              70.88  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    28.22  percent
    Total to Air:               42.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.92            1e+005       1000       
   Water     5.04            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  3.12            3.89e+004    0          
     Persistence Time: 1.91e+003 hr