Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]methyl}-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate

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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  26.39
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.504E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -16.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3263
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8080
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 19.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  7.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.4723 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.781876 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.588 Min
   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    :  5.267E+004
      Log Koc:  4.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.305 (BCF = 20.2)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.288E+015  hours   (1.787E+014 days)
    Half-Life from Model Lake : 4.678E+016  hours   (1.949E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.14e-007       0.25         1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr