heptabarbital

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) =  2.79
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    MP  (exp database):  174 deg C
    Subcooled liquid VP: 3.11E-010 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):  435.2
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.94 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -10.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4445
   Biowin2 (Non-Linear Model)     :   0.0937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2253
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 12.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  0.944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2467 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  452.9
      Log Koc:  2.656 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  6.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+009  hours   (5.667E+007 days)
    Half-Life from Model Lake : 1.484E+010  hours   (6.183E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00388         1.53         1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 1.39e+003 hr