CAS Number: 56577-25-4
SMILES : CCC(C)(CCCC(C)C)O
CHEM   : (3R)-3,7-dimethyloctan-3-ol
MOL FOR: C10 H22 O1 
MOL WT : 158.29
------------------------------ 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) =  3.60
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  192.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0713  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.51  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  196.5 deg C
    Subcooled liquid VP: 0.0815 mm Hg (25 deg C, Mod-Grain method)
                       : 10.9 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188.9
       log Kow used: 3.60 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.24 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.47E-005  atm-m3/mole  (5.54E+000 Pa-m3/mole)
   Group Method:   9.96E-005  atm-m3/mole  (1.01E+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:  7.861E-005 atm-m3/mole  (7.966E+000 Pa-m3/mole)
      VP:   0.0713 mm Hg (source: MPBPVP)
      WS:   189 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.2764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.5128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  10.9 Pa (0.0815 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.97E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  3.49E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2857 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.6E-005 (Junge-Pankow, Mackay avg)
      3.49E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  75.25  L/kg (MCI method)
      Log Koc:  1.876       (MCI method)
      Koc    :  319.8  L/kg (Kow method)
      Log Koc:  2.505       (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 = 2.044 (BCF = 110.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2481 days (HL = 0.5648 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 152.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.2)
       log Kow used: 3.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.75  hours
    Half-Life from Model Lake :      266.4  hours   (11.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:              17.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.11  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            18           1000       
   Water     25              900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 718 hr