OCTICIZER

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.30
    Log Kow (Exper. database match) =  5.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    MP  (exp database):  -54 deg C
    BP  (exp database):  375 deg C
    VP  (exp database):  5.00E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06659
       log Kow used: 5.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9 mg/L (25 deg C)
        Exper. Ref:  SAEGER,VW ET AL. (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1844 mg/L
    Wat Sol (Exper. database match) =  1.90
       Exper. Ref:  SAEGER,VW ET AL. (1979)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.58E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (exp database)
  Log Kaw used:  -3.190  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2536
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8944  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0681
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3324
 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):  0.00667 Pa (5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00045 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8474 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+004
      Log Koc:  4.205 

 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 = 2.932 (BCF = 855.3)
       log Kow used: 5.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      72.49  hours   (3.02 days)
    Half-Life from Model Lake :      950.4  hours   (39.6 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           6.44         1000       
   Water     9.85            360          1000       
   Soil      42.5            720          1000       
   Sediment  47.3            3.24e+003    0          
     Persistence Time: 817 hr