2-[(E)-2-(5-Bromo-2-hydroxyphenyl)vinyl]-3-(2-hydroxyethyl)-4(3H)-quinazolinone

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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-014  (Modified Grain method)
    Subcooled liquid VP: 5.26E-012 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):  17.3
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2820.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.188E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -17.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.6341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2476
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  7.01E-010 Pa (5.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+003 
       Octanol/air (Koa) model:  1.59E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5104 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.1104 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.418 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6634
      Log Koc:  3.822 

 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 = 1.271 (BCF = 18.66)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+016  hours   (5.059E+014 days)
    Half-Life from Model Lake : 1.324E+017  hours   (5.518E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.87e-007       2.56         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr