benzoquinone

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) =  0.25
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0256  (Modified Grain method)
    MP  (exp database):  115.7 deg C
    VP  (exp database):  9.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.71 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.448e+004
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11100 mg/L
    Wat Sol (Exper. database match) =  11100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.79E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  -2.708  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6508
   Biowin6 (MITI Non-Linear Model):   0.7660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2418
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  94.7 Pa (0.71 mm Hg)
  Log Koa (Koawin est  ): 2.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-008 
       Octanol/air (Koa) model:  1.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.54E-006 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5120 E-12 cm3/molecule-sec
      Half-Life =     2.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.447 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387
      Log Koc:  0.142 

 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: 0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      13.77  hours
    Half-Life from Model Lake :      237.4  hours   (9.891 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.5             32.6         1000       
   Water     47.4            360          1000       
   Soil      47              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 281 hr