CAS Number: 628-03-5
SMILES : CC(C)CCN=C=S
CHEM   : 1-isothiocyanato-3-methylbutane
MOL FOR: C6 H11 N1 S1 
MOL WT : 129.22
------------------------------ 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) =  3.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  168.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  227  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  174.4
       log Kow used: 3.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.28 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.65E-003  atm-m3/mole  (9.78E+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:  1.657E-003 atm-m3/mole  (1.679E+002 Pa-m3/mole)
      VP:   1.7 mm Hg (source: MPBPVP)
      WS:   174 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -0.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.594
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.3997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  207 Pa (1.55 mm Hg)
  Log Koa (Koawin est  ): 3.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  9.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-007 
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  7.71E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2826 E-12 cm3/molecule-sec
      Half-Life =     2.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.43E-007 (Junge-Pankow, Mackay avg)
      7.71E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  98.86  L/kg (MCI method)
      Log Koc:  1.995       (MCI method)
      Koc    :  977.3  L/kg (Kow method)
      Log Koc:  2.990       (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 = 1.772 (BCF = 59.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5404 days (HL = 0.2881 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 68.96)
   Log BAF Arnot-Gobas method (upper trophic) = 1.839 (BAF = 68.96)
       log Kow used: 3.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00965 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.229  hours
    Half-Life from Model Lake :      108.7  hours   (4.53 days)
 
 Removal In Wastewater Treatment:
    Total removal:              79.77  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.52  percent
    Total to Air:               75.20  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.9            48.6         1000       
   Water     53.3            360          1000       
   Soil      18.5            720          1000       
   Sediment  0.309           3.24e+003    0          
     Persistence Time: 117 hr