Thianthrene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.82
    Log Kow (Exper. database match) =  4.47
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    MP  (exp database):  159.3 deg C
    BP  (exp database):  365 deg C
    Subcooled liquid VP: 5.8E-005 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):  0.4255
       log Kow used: 4.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (exp database)
  Log Kaw used:  -4.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.4843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5226
     BioHC Half-Life (days)     :  33.3138

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00773 Pa (5.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4408 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.742 (BCF = 552)
       log Kow used: 4.47 (expkow database)

 Volatilization from Water:
    Henry LC:  8.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1039  hours   (43.29 days)
    Half-Life from Model Lake : 1.146E+004  hours   (477.4 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           16.6         1000       
   Water     14.8            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.24e+003 hr