Thieno[3,4-b]thiophene

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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0142  (Modified Grain method)
    Subcooled liquid VP: 0.0275 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):  333.3
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.860E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.2608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0149
     BioHC Half-Life (days)     :  10.3483

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.67 Pa (0.0275 mm Hg)
  Log Koa (Koawin est  ): 5.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  2.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-005 
       Mackay model           :  6.55E-005 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6000 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.463 (BCF = 29.06)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.681  hours
    Half-Life from Model Lake :      161.3  hours   (6.719 days)

 Removal In Wastewater Treatment:
    Total removal:              11.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.07  percent
    Total to Air:                6.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            11.9         1000       
   Water     22.3            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 399 hr