MFCD00065806

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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 4.31E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1299
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7848
   Biowin2 (Non-Linear Model)     :   0.6339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1403  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5211
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0336
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0905 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 153.6905 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.360001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    55.360001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.569 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.497 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3561
      Log Koc:  3.552 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.217E+005  hours   (1.757E+004 days)
    Half-Life from Model Lake :   4.6E+006  hours   (1.917E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0161          0.43         1000       
   Water     6.23            360          1000       
   Soil      36.8            720          1000       
   Sediment  56.9            3.24e+003    0          
     Persistence Time: 1.07e+003 hr