DMBA

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) =  6.62
    Log Kow (Exper. database match) =  5.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    MP  (exp database):  122.5 deg C
    Subcooled liquid VP: 2.36E-006 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):  0.01885
       log Kow used: 5.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.061 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,WY (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021739 mg/L
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  MACKAY,D & SHIU,WY (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.527E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (exp database)
  Log Kaw used:  -3.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0775
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6386  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1146
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8618
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3709
     BioHC Half-Life (days)     : 234.9182

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.000621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.0473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2831 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.588E+005
      Log Koc:  5.819 

 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 = 3.766 (BCF = 5834)
       log Kow used: 5.80 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      463.4  hours   (19.31 days)
    Half-Life from Model Lake :       5190  hours   (216.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.31  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       0.00915         1.6          1000       
   Water     1.98            4.32e+003    1000       
   Soil      51.4            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 8.17e+003 hr