CAS Number: 4426-79-3
SMILES : CCC(N=C=S)C
CHEM   : Butane, 2-isothiocyanato-
MOL FOR: C5 H9 N1 S1 
MOL WT : 115.19
------------------------------ 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) =  2.70
    Log Kow (Exper. database match) =  2.81
       Exper. Ref:  POMONA (1987)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  146.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  631  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  416
       log Kow used: 2.81 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  940.24 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.27E-003  atm-m3/mole  (7.37E+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:  1.723E-003 atm-m3/mole  (1.746E+002 Pa-m3/mole)
      VP:   4.73 mm Hg (source: MPBPVP)
      WS:   416 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (exp database)
  Log Kaw used:  -0.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.337
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.3938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  577 Pa (4.33 mm Hg)
  Log Koa (Koawin est  ): 3.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-009 
       Octanol/air (Koa) model:  5.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  4.27E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8696 E-12 cm3/molecule-sec
      Half-Life =     2.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.02E-007 (Junge-Pankow, Mackay avg)
      4.27E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  56.78  L/kg (MCI method)
      Log Koc:  1.754       (MCI method)
      Koc    :  602.3  L/kg (Kow method)
      Log Koc:  2.780       (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 = 1.521 (BCF = 33.19 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6457 days (HL = 0.2261 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.588 (BCF = 38.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.588 (BAF = 38.7)
       log Kow used: 2.81 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.00727 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.182  hours
    Half-Life from Model Lake :      102.9  hours   (4.287 days)
 
 Removal In Wastewater Treatment:
    Total removal:              74.53  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.40  percent
    Total to Air:               72.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.4            66.3         1000       
   Water     52.3            360          1000       
   Soil      15.1            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 120 hr