CAS Number: 107-41-5
SMILES : OC(CC(O)(C)C)C
CHEM   : 2,4-Pentanediol, 2-methyl-
MOL FOR: C6 H14 O2 
MOL WT : 118.18
------------------------------ 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) =  0.58
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  180.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  7.77  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  198 deg C
    VP  (exp database):  1.30E-02 mm Hg (1.73E+000 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.256e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2704e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.06E-007  atm-m3/mole  (4.11E-002 Pa-m3/mole)
   Group Method:   3.97E-010  atm-m3/mole  (4.02E-005 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:  2.784E-007 atm-m3/mole  (2.821E-002 Pa-m3/mole)
      VP:   0.0583 mm Hg (source: MPBPVP)
      WS:   3.26E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.360
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.6737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.7120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 5.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  5.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  4.5E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1981 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0001 (Junge-Pankow, Mackay avg)
      4.5E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  2.649  L/kg (Kow method)
      Log Koc:  0.423       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4535 days (HL = 0.0352 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.052 (BCF = 1.127)
   Log BAF Arnot-Gobas method (upper trophic) = 0.052 (BAF = 1.127)
       log Kow used: 0.58 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1569  hours   (65.37 days)
    Half-Life from Model Lake : 1.721E+004  hours   (716.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            18.1         1000       
   Water     45.1            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 374 hr