CAS Number: 41654-19-7
SMILES : O=C(OC)C(O)C(C)CC
CHEM   : PENTANOIC ACID, 2-HYDROXY-3-METHYL-, METHYL ESTER
MOL FOR: C7 H14 O3 
MOL WT : 146.19
------------------------------ 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) =  0.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  195.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0984  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  13.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.122e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0796e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.49E-005  atm-m3/mole  (8.61E+000 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.092E-007 atm-m3/mole  (3.133E-002 Pa-m3/mole)
      VP:   0.0984 mm Hg (source: MPBPVP)
      WS:   6.12E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -2.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.190
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0109
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.8853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5963
 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):  11.7 Pa (0.0881 mm Hg)
  Log Koa (Koawin est  ): 3.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  3.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.22E-006 
       Mackay model           :  2.04E-005 
       Octanol/air (Koa) model:  3.04E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3650 E-12 cm3/molecule-sec
      Half-Life =     1.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.48E-005 (Junge-Pankow, Mackay avg)
      3.04E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  7.11  L/kg (Kow method)
      Log Koc:  0.852       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -2.1340 days (HL = 0.007346 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.007 (BCF = 1.017)
   Log BAF Arnot-Gobas method (upper trophic) = 0.007 (BAF = 1.017)
       log Kow used: 0.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.572  hours
    Half-Life from Model Lake :      205.8  hours   (8.575 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                4.23  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.98            34.8         1000       
   Water     40.1            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 288 hr