CAS Number: 1637-24-7
SMILES : O=C(OC(CC(OC(=O)C)(C)C)C)C
CHEM   : 2,4-Pentanediol, 2-methyl-, diacetate
MOL FOR: C10 H18 O4 
MOL WT : 202.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  2.18
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  195.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  61.5  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  580.6
       log Kow used: 2.18 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2866.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.72E-006  atm-m3/mole  (1.74E-001 Pa-m3/mole)
   Group Method:   4.15E-007  atm-m3/mole  (4.21E-002 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:  2.118E-004 atm-m3/mole  (2.146E+001 Pa-m3/mole)
      VP:   0.462 mm Hg (source: MPBPVP)
      WS:   581 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8663
   Biowin6 (MITI Non-Linear Model):   0.9172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3078
 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):  56.1 Pa (0.421 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  4.23E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8171 E-12 cm3/molecule-sec
      Half-Life =     1.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.1E-006 (Junge-Pankow, Mackay avg)
      4.23E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  17.86  L/kg (MCI method)
      Log Koc:  1.252       (MCI method)
      Koc    :  99.94  L/kg (Kow method)
      Log Koc:  2.000       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  7.900E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.780  years  
  Kb Half-Life at pH 7:      27.802  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.108 (BCF = 12.84 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.1453 days (HL = 0.007157 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.98)
   Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.98)
       log Kow used: 2.18 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2008  hours   (83.66 days)
    Half-Life from Model Lake : 2.202E+004  hours   (917.6 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       2.39            44.1         1000       
   Water     33.5            360          1000       
   Soil      64              720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 452 hr