4-bromo-resveratrol

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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  8.261
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-013  atm-m3/mole
   Group Method:   3.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.2716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2111
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1825
 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):  6.76E-005 Pa (5.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.616 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.6800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.2800 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   30.003 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.140 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.848E+004
      Log Koc:  4.947 

 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 = 2.729 (BCF = 536.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.244E+009  hours   (1.351E+008 days)
    Half-Life from Model Lake : 3.538E+010  hours   (1.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       6.33e-006       0.686        1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.78            8.1e+003     0          
     Persistence Time: 1.97e+003 hr