3-(5-acetyl-2-thienyl)prop-2-ynyl 4-chlorobenzoate

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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  4.047
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5944
   Biowin2 (Non-Linear Model)     :   0.5233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4124
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3124 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2601
      Log Koc:  3.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.624E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.735  days   
  Kb Half-Life at pH 7:      17.349  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.500 (BCF = 31.63)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.815E+006  hours   (1.59E+005 days)
    Half-Life from Model Lake : 4.162E+007  hours   (1.734E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00283         7.63         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.87e+003 hr