fugoa

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.22
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000457  (Modified Grain method)
    MP  (exp database):  77.5-78 deg C
    Subcooled liquid VP: 0.00144 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):  1.493e+005
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0173e+005 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -8.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4378
   Biowin6 (MITI Non-Linear Model):   0.4165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6748
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 9.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.0762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4766 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.63
      Log Koc:  1.753 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+007  hours   (7.614E+005 days)
    Half-Life from Model Lake : 1.993E+008  hours   (8.306E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000895        4.55         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr