CAS Number: 60034-28-8
SMILES : O=C(N=C=S)C=CC
CHEM   : 
MOL FOR: C5 H5 N1 O1 S1 
MOL WT : 127.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  0.80
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  237.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.16  (Modified Grain method)
    Subcooled liquid VP: 0.0505 mm Hg (25 deg C, Mod-Grain method)
                       : 6.74 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.967e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6083 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.79E-006  atm-m3/mole  (3.84E-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:  2.654E-007 atm-m3/mole  (2.689E-002 Pa-m3/mole)
      VP:   0.0312 mm Hg (source: MPBPVP)
      WS:   1.97E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -3.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.610
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.2556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  6.73 Pa (0.0505 mm Hg)
  Log Koa (Koawin est  ): 4.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-007 
       Octanol/air (Koa) model:  1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-005 
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  8E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.5360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      2.59E-005 (Junge-Pankow, Mackay avg)
      8E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  103.5  L/kg (MCI method)
      Log Koc:  2.015       (MCI method)
      Koc    :  46.56  L/kg (Kow method)
      Log Koc:  1.668       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1754 days (HL = 0.06678 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.373)
   Log BAF Arnot-Gobas method (upper trophic) = 0.138 (BAF = 1.373)
       log Kow used: 0.80 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      175.4  hours   (7.306 days)
    Half-Life from Model Lake :       2007  hours   (83.64 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.99            10.2         1000       
   Water     27.9            360          1000       
   Soil      71              720          1000       
   Sediment  0.167           3.24e+003    0          
     Persistence Time: 440 hr