CAS Num: 004430-36-8
SMILES : S=C=NCCCCSC
CHEM   : Erucin  [4-(Methylthio)butyl isothiocyanate]
MOL FOR: C6 H11 N1 S2 
MOL WT : 161.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  236.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0552  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  7.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  243.9
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.5 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.76E-005  atm-m3/mole  (7.86E+000 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.803E-005 atm-m3/mole  (4.866E+000 Pa-m3/mole)
      VP:   0.0552 mm Hg (source: MPBPVP)
      WS:   244 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -2.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.6723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4304
   Biowin6 (MITI Non-Linear Model):   0.4030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8605
 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):  7.01 Pa (0.0526 mm Hg)
  Log Koa (Koawin est  ): 5.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  5.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  4.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6965 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
     Not available
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  214.2  L/kg (MCI method)
      Log Koc:  2.331       (MCI method)
      Koc    :  641.9  L/kg (Kow method)
      Log Koc:  2.807       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.554 (BCF = 35.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7299 days (HL = 0.1863 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.576 (BCF = 37.63)
   Log BAF Arnot-Gobas method (upper trophic) = 1.576 (BAF = 37.63)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.88  hours
    Half-Life from Model Lake :      225.2  hours   (9.381 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.44  percent
    Total to Air:                3.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            16.4         1000       
   Water     23.7            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 418 hr