4-Isothiocyanato-1-butene

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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  594.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  460 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.34 mg/L
    Wat Sol (Exper. database match) =  460.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.916E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4928
   Biowin6 (MITI Non-Linear Model):   0.5505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 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):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 3.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  4.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  3.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5976 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.81
      Log Koc:  1.339 

 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 = 1.330 (BCF = 21.4)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00542 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      102.3  hours   (4.263 days)

 Removal In Wastewater Treatment:
    Total removal:              68.65  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               66.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            6.45         1000       
   Water     49.5            360          1000       
   Soil      45              720          1000       
   Sediment  0.434           3.24e+003    0          
     Persistence Time: 128 hr