CAS Number: 3012-37-1
SMILES : c1ccccc1CSC(#N)
CHEM   : Benzylthiocyanate
MOL FOR: C8 H7 N1 S1 
MOL WT : 149.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.43
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0457  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.1  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  232 deg C
    Subcooled liquid VP: 0.0666 mm Hg (25 deg C, Mod-Grain method)
                       : 8.88 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1528
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.36 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Thiocyanates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.54E-006  atm-m3/mole  (3.59E-001 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:  5.872E-006 atm-m3/mole  (5.950E-001 Pa-m3/mole)
      VP:   0.0457 mm Hg (source: MPBPVP)
      WS:   1.53E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  -3.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.829
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.2132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  8.88 Pa (0.0666 mm Hg)
  Log Koa (Koawin est  ): 5.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  1.32E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1303 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.96E-005 (Junge-Pankow, Mackay avg)
      1.32E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  318.5  L/kg (MCI method)
      Log Koc:  2.503       (MCI method)
      Koc    :  261.8  L/kg (Kow method)
      Log Koc:  2.418       (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 v3.01):
   Log BCF from regression-based method = 0.980 (BCF = 9.55 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3436 days (HL = 0.04533 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.770 (BCF = 5.893)
   Log BAF Arnot-Gobas method (upper trophic) = 0.770 (BAF = 5.893)
       log Kow used: 1.99 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      203.3  hours   (8.47 days)
    Half-Life from Model Lake :       2320  hours   (96.66 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            21.2         1000       
   Water     25.3            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.345           3.24e+003    0          
     Persistence Time: 465 hr