CAS Num: 000622-78-6
SMILES : N(=C=S)Cc(cccc1)c1
CHEM   : Benzene, (isothiocyanatomethyl)-
MOL FOR: C8 H7 N1 S1 
MOL WT : 149.21
------------------------------ 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) =  3.01
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  243.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.73  (Modified Grain method)
    BP  (exp database):  243 deg C
    VP  (exp database):  1.53E-02 mm Hg (2.04E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )
                       : 2.21 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  153.1
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  109 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.51E-004  atm-m3/mole  (2.54E+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:  4.552E-005 atm-m3/mole  (4.613E+000 Pa-m3/mole)
      VP:   0.0355 mm Hg (source: MPBPVP)
      WS:   153 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -1.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7791 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.92E-005 (Junge-Pankow, Mackay avg)
      2.77E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  398.7  L/kg (MCI method)
      Log Koc:  2.601       (MCI method)
      Koc    :  940.6  L/kg (Kow method)
      Log Koc:  2.973       (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 = 1.752 (BCF = 56.49 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9840 days (HL = 0.1037 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.526 (BCF = 33.59)
   Log BAF Arnot-Gobas method (upper trophic) = 1.526 (BAF = 33.59)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.096  hours
    Half-Life from Model Lake :      147.1  hours   (6.129 days)

 Removal In Wastewater Treatment:
    Total removal:              16.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:                9.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            44.4         1000       
   Water     20.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.331           3.24e+003    0          
     Persistence Time: 406 hr