CAS Num: 000057-06-7
SMILES : N(=C=S)CC=C
CHEM   : 1-Propene, 3-isothiocyanato-
MOL FOR: C4 H5 N1 S1 
MOL WT : 99.15
------------------------------ 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  135.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  487  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  152 deg C
    VP  (exp database):  3.70E+00 mm Hg (4.93E+002 Pa) at 30 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1730
       log Kow used: 2.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1720.6 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
       Vinyl/Allyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.08E-003  atm-m3/mole  (4.14E+002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.41E-04  atm-m3/mole  (2.44E+001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.752E-004 atm-m3/mole  (2.789E+001 Pa-m3/mole)
      VP:   3.65 mm Hg (source: MPBPVP)
      WS:   1.73E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.006  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7003
   Biowin2 (Non-Linear Model)     :   0.8321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4851
   Biowin6 (MITI Non-Linear Model):   0.5445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  493 Pa (3.7 mm Hg)
  Log Koa (Koawin est  ): 4.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-009 
       Octanol/air (Koa) model:  3.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-007 
       Mackay model           :  4.86E-007 
       Octanol/air (Koa) model:  2.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2340 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.713 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):
      3.53E-007 (Junge-Pankow, Mackay avg)
      2.81E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  35.39  L/kg (MCI method)
      Log Koc:  1.549       (MCI method)
      Koc    :  259.9  L/kg (Kow method)
      Log Koc:  2.415       (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 = 1.083 (BCF = 12.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8111 days (HL = 0.1545 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.67)
   Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.67)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000241 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.435  hours
    Half-Life from Model Lake :        121  hours   (5.04 days)

 Removal In Wastewater Treatment:
    Total removal:              12.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:               10.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            6.68         1000       
   Water     34.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 255 hr