(¹⁴C)Methanedione

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) =  0.83
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -16.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.5 deg C
    BP  (exp database):  -78.48 deg C
    VP  (exp database):  4.83E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.572e+004
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1480 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1474.9 mg/L
    Wat Sol (Exper. database match) =  1480.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.52E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -0.207  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1019  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.7782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  6.44E+006 Pa (4.83E+004 mm Hg)
  Log Koa (Koawin est  ): 1.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-013 
       Octanol/air (Koa) model:  2.67E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-011 
       Mackay model           :  3.73E-011 
       Octanol/air (Koa) model:  2.14E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498
      Log Koc:  0.176 

 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: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0152 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7025  hours   (42.15 min)
    Half-Life from Model Lake :      63.29  hours   (2.637 days)

 Removal In Wastewater Treatment:
    Total removal:              85.60  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               85.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.6            1e+005       1000       
   Water     42.5            360          1000       
   Soil      1.79            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 146 hr