CAS Number: 19010-96-9
SMILES : CCCCCCCCCCCN=C=S
CHEM   : 1-isothiocyanatoundecane
MOL FOR: C12 H23 N1 S1 
MOL WT : 213.38
------------------------------ 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) =  6.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  289.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00199  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.266  (Modified Grain method)
    Subcooled liquid VP: 0.00346 mm Hg (25 deg C, Mod-Grain method)
                       : 0.462 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1852
       log Kow used: 6.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18096 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiocyanates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.28E-002  atm-m3/mole  (5.35E+003 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:  3.017E-003 atm-m3/mole  (3.057E+002 Pa-m3/mole)
      VP:   0.00199 mm Hg (source: MPBPVP)
      WS:   0.185 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  0.334  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.876
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7544
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5719
   Biowin6 (MITI Non-Linear Model):   0.6637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 5.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  1.48E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7693 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000377 (Junge-Pankow, Mackay avg)
      1.48E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4306  L/kg (MCI method)
      Log Koc:  3.634       (MCI method)
      Koc    :  4.576E+004  L/kg (Kow method)
      Log Koc:  4.660       (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 = 2.391 (BCF = 245.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3457 days (HL = 2.217 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.833 (BCF = 681)
   Log BAF Arnot-Gobas method (upper trophic) = 2.977 (BAF = 947.3)
       log Kow used: 6.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0528 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.507  hours
    Half-Life from Model Lake :      138.9  hours   (5.788 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.51  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    79.83  percent
    Total to Air:               15.13  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.62            18.6         1000       
   Water     32.4            360          1000       
   Soil      56              720          1000       
   Sediment  4               3.24e+003    0          
     Persistence Time: 196 hr