3,5-Dibromo-2-[(4-nitrobenzyl)oxy]benzaldehyde

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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-009  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  0.04468
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.680E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.6636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8046  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  5.71E-005 Pa (4.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  18.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5200 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2949
      Log Koc:  3.470 

 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 = 3.224 (BCF = 1676)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.807E+006  hours   (1.169E+005 days)
    Half-Life from Model Lake : 3.062E+007  hours   (1.276E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00556         10.9         1000       
   Water     5.82            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 3.57e+003 hr