CAS Num: 023832-18-0
SMILES : SC(C(CC1C2)C1(C)C)(C2)C
CHEM   : Bicyclo[3.1.1]heptane-2-thiol, 2,6,6-trimethyl-
MOL FOR: C10 H18 S1 
MOL WT : 170.32
------------------------------ 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  210.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.209  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  27.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.1
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4181 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiols and Mercaptans

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.51E-003  atm-m3/mole  (6.59E+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:  3.322E-003 atm-m3/mole  (3.366E+002 Pa-m3/mole)
      VP:   0.209 mm Hg (source: MPBPVP)
      WS:   14.1 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -0.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.2527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3522
 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):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 4.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2452 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.77E-006 (Junge-Pankow, Mackay avg)
      1.34E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1504  L/kg (MCI method)
      Log Koc:  3.177       (MCI method)
      Koc    :  4976  L/kg (Kow method)
      Log Koc:  3.697       (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 = 2.478 (BCF = 300.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4355 days (HL = 2.726 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.851 (BCF = 709.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.854 (BAF = 714)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00651 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      125.2  hours   (5.218 days)

 Removal In Wastewater Treatment:
    Total removal:              79.74  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    31.37  percent
    Total to Air:               48.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            6.71         1000       
   Water     20.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 391 hr