KJ9800000

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) =  3.00
    Log Kow (Exper. database match) =  3.75
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    MP  (exp database):  -70 deg C
    BP  (exp database):  221 @ 4 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.963
       log Kow used: 3.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1100 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.16 mg/L
    Wat Sol (Exper. database match) =  1100.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.285E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (exp database)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1550
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3413  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5162  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.1587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2107
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7102 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.662E+005
      Log Koc:  5.669 

 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 = 1.408 (BCF = 25.56)
       log Kow used: 3.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.739E+007  hours   (4.058E+006 days)
    Half-Life from Model Lake : 1.062E+009  hours   (4.427E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000413        1.99         1000       
   Water     18.1            208          1000       
   Soil      81              416          1000       
   Sediment  0.886           1.87e+003    0          
     Persistence Time: 468 hr