(1S,4S,4aR,8aR)-1-Isopropyl-4-isothiocyanato-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000358 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03758
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.798E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  0.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4382
   Biowin2 (Non-Linear Model)     :   0.0790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4175
 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):  0.0477 Pa (0.000358 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-005 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4672 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+004
      Log Koc:  4.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.461 (BCF = 2.89e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0331 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      154.5  hours   (6.437 days)

 Removal In Wastewater Treatment:
    Total removal:              94.34  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.26  percent
    Total to Air:                4.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.01            0.506        1000       
   Water     2.32            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 2.69e+003 hr