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) =  1.81
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  73.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39.4 deg C
    BP  (exp database):  84 deg C
    VP  (exp database):  7.97E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3654
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3010 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3601.3 mg/L
    Wat Sol (Exper. database match) =  3010.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.92E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -0.923  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.6404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1785
     BioHC Half-Life (days)     :  15.0828

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.06E+004 Pa (79.7 mm Hg)
  Log Koa (Koawin est  ): 2.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-010 
       Octanol/air (Koa) model:  1.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-008 
       Mackay model           :  2.26E-008 
       Octanol/air (Koa) model:  1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5300 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00292 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.12  hours
    Half-Life from Model Lake :      89.13  hours   (3.714 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               53.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.7            26.9         1000       
   Water     58.3            360          1000       
   Soil      21.8            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 112 hr