CAS Number: 56006-48-5
SMILES : CCCCC(CC)C(=O)O
CHEM   : 
MOL FOR: C8 H16 O2 
MOL WT : 144.22
------------------------------ 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) =  2.96
    Log Kow (Exper. database match) =  2.64
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  234.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0626  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.35  (Modified Grain method)
    BP  (exp database):  228 deg C
    VP  (exp database):  3.00E-02 mm Hg (4.00E+000 Pa) at 20 deg C
    Subcooled liquid VP: 0.0401 mm Hg (20 deg C, exp database VP )
                       : 5.34 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1111
       log Kow used: 2.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (20 deg C)
        Exper. Ref:  RIEMENSCHNEIDER,W (1986)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1861.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.00E-006  atm-m3/mole  (3.04E-001 Pa-m3/mole)
   Group Method:   3.62E-006  atm-m3/mole  (3.67E-001 Pa-m3/mole)
   Exper Database: 2.85E-06  atm-m3/mole  (2.89E-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:  1.069E-005 atm-m3/mole  (1.083E+000 Pa-m3/mole)
      VP:   0.0626 mm Hg (source: MPBPVP)
      WS:   1.11E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (exp database)
  Log Kaw used:  -3.934  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.574
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2943  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.7602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4841
 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):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 6.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  9.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  7.36E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1796 E-12 cm3/molecule-sec
      Half-Life =     1.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.26E-005 (Junge-Pankow, Mackay avg)
      7.36E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  27.21  L/kg (MCI method)
      Log Koc:  1.435       (MCI method)
      Koc    :  41.3  L/kg (Kow method)
      Log Koc:  1.616       (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 v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2853 days (HL = 0.5184 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)
   Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)
       log Kow used: 2.64 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      247.9  hours   (10.33 days)
    Half-Life from Model Lake :       2805  hours   (116.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.72  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.45  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            31.4         1000       
   Water     32.6            208          1000       
   Soil      63.5            416          1000       
   Sediment  0.0887          1.87e+003    0          
     Persistence Time: 271 hr