CAS Number: 87118-95-4
SMILES : CC(C(C)C(C)C(C)(C)C)C(C)O
CHEM   : 3,4,5,6,6-pentamethyl-2-heptanol
MOL FOR: C12 H26 O1 
MOL WT : 186.34
------------------------------ 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) =  4.36
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  205.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0515  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  6.87  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.07
       log Kow used: 4.36 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.51 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.63E-005  atm-m3/mole  (9.76E+000 Pa-m3/mole)
   Group Method:   5.35E-004  atm-m3/mole  (5.42E+001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.064E-004 atm-m3/mole  (4.118E+001 Pa-m3/mole)
      VP:   0.0515 mm Hg (source: MPBPVP)
      WS:   31.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.765
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.4396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.1527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5858
 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):  6.2 Pa (0.0465 mm Hg)
  Log Koa (Koawin est  ): 6.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-007 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  0.000114 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4677 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.81E-005 (Junge-Pankow, Mackay avg)
      0.000114 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  174  L/kg (MCI method)
      Log Koc:  2.240       (MCI method)
      Koc    :  842  L/kg (Kow method)
      Log Koc:  2.925       (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 = 2.547 (BCF = 352.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0826 days (HL = 0.8267 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.484 (BCF = 304.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.2)
       log Kow used: 4.36 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.692  hours
    Half-Life from Model Lake :      220.2  hours   (9.175 days)
 
 Removal In Wastewater Treatment:
    Total removal:              50.18  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.37  percent
    Total to Air:                2.36  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            13.9         1000       
   Water     19.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 778 hr