DK1432000

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) =  3.32
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    MP  (exp database):  52 deg C
    BP  (exp database):  339 deg C
    VP  (exp database):  2.18E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000403 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):  5.075
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  78.7 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.02 mg/L
    Wat Sol (Exper. database match) =  78.70
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-008  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
   Exper Database: 1.73E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.319E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -5.150  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.0537 Pa (0.000403 mm Hg)
  Log Koa (Koawin est  ): 8.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-005 
       Octanol/air (Koa) model:  9.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00201 
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.00741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0000 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+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 = 1.941 (BCF = 87.32)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4532  hours   (188.8 days)
    Half-Life from Model Lake : 4.955E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            28.5         1000       
   Water     21              360          1000       
   Soil      77              720          1000       
   Sediment  0.81            3.24e+003    0          
     Persistence Time: 567 hr