2,6-dimethyl-p-benzoquinone

Data supplied by datasources and users.

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) =  1.34
    Log Kow (Exper. database match) =  1.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    MP  (exp database):  72.5 deg C
    Subcooled liquid VP: 0.0402 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):  7888
       log Kow used: 1.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (exp database)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6964
   Biowin2 (Non-Linear Model)     :   0.5422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5558
   Biowin6 (MITI Non-Linear Model):   0.5885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2539
 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):  5.36 Pa (0.0402 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-007 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-005 
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5625 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 3.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.239 (BCF = 1.735)
       log Kow used: 1.22 (expkow database)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+005  hours   (9488 days)
    Half-Life from Model Lake : 2.484E+006  hours   (1.035E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.06            6            1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr