CAS Number: 49776-81-0
SMILES : C=CCCCCN=C=S
CHEM   : 6-isothiocyanatohex-1-ene
MOL FOR: C7 H11 N1 S1 
MOL WT : 141.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  3.62
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  199.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.366  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  48.9  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.16
       log Kow used: 3.62 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.016 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.55E-003  atm-m3/mole  (9.68E+002 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:  1.013E-003 atm-m3/mole  (1.026E+002 Pa-m3/mole)
      VP:   0.366 mm Hg (source: MPBPVP)
      WS:   67.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.028
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.7317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.5627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7195
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  44.7 Pa (0.335 mm Hg)
  Log Koa (Koawin est  ): 4.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-008 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-006 
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  2.09E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4237 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.085 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):
      3.9E-006 (Junge-Pankow, Mackay avg)
      2.09E-007 (Koa method)
    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    :  1690  L/kg (Kow method)
      Log Koc:  3.228       (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 = 2.055 (BCF = 113.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3937 days (HL = 0.4039 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.089 (BCF = 122.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.089 (BAF = 122.7)
       log Kow used: 3.62 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00955 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.286  hours
    Half-Life from Model Lake :      113.7  hours   (4.736 days)
 
 Removal In Wastewater Treatment:
    Total removal:              80.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    10.32  percent
    Total to Air:               70.26  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.62            6.02         1000       
   Water     56.5            360          1000       
   Soil      37.3            720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 111 hr