CAS Num: 002257-09-2
SMILES : N(=C=S)CCc(cccc1)c1
CHEM   : Benzene, (2-isothiocyanatoethyl)-
MOL FOR: C9 H9 N1 S1 
MOL WT : 163.24
------------------------------ 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) =  3.50
    Log Kow (Exper. database match) =  3.47
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  260.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0113  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.5  (Modified Grain method)
    BP  (exp database):  139-140 @ 11 mm Hg deg C
    Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
                       : 2.01 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.96
       log Kow used: 3.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  110 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.33E-004  atm-m3/mole  (3.38E+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:  3.373E-005 atm-m3/mole  (3.418E+000 Pa-m3/mole)
      VP:   0.0113 mm Hg (source: MPBPVP)
      WS:   72 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (exp database)
  Log Kaw used:  -1.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7856  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  5.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1427 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.65E-005 (Junge-Pankow, Mackay avg)
      4.26E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  726.6  L/kg (MCI method)
      Log Koc:  2.861       (MCI method)
      Koc    :  1396  L/kg (Kow method)
      Log Koc:  3.145       (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 = 1.957 (BCF = 90.47 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7225 days (HL = 0.1895 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.803 (BCF = 63.56)
   Log BAF Arnot-Gobas method (upper trophic) = 1.803 (BAF = 63.56)
       log Kow used: 3.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000333 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.55  hours
    Half-Life from Model Lake :      145.9  hours   (6.078 days)

 Removal In Wastewater Treatment:
    Total removal:              23.38  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.44  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.87            35.9         1000       
   Water     18.9            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.509           3.24e+003    0          
     Persistence Time: 412 hr