CAS Number: 74568-06-2
SMILES : CCCCCCCC1CCC(=O)O1
CHEM   : (5R)-5-heptyloxolan-2-one
MOL FOR: C11 H20 O2 
MOL WT : 184.28
------------------------------ 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) =  3.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  297.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00409  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.545  (Modified Grain method)
    BP  (exp database):  286 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  128.3
       log Kow used: 3.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.744 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.46E-004  atm-m3/mole  (7.56E+001 Pa-m3/mole)
   Group Method:   3.38E-004  atm-m3/mole  (3.42E+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:  7.730E-006 atm-m3/mole  (7.832E-001 Pa-m3/mole)
      VP:   0.00409 mm Hg (source: MPBPVP)
      WS:   128 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.576
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8564
   Biowin6 (MITI Non-Linear Model):   0.9303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5660
 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):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 4.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  9.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  7.4E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5191 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000319 (Junge-Pankow, Mackay avg)
      7.4E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  398.5  L/kg (MCI method)
      Log Koc:  2.600       (MCI method)
      Koc    :  356.5  L/kg (Kow method)
      Log Koc:  2.552       (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 = 1.685 (BCF = 48.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2008 days (HL = 0.06299 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.332 (BCF = 21.49)
   Log BAF Arnot-Gobas method (upper trophic) = 1.332 (BAF = 21.49)
       log Kow used: 3.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.737  hours
    Half-Life from Model Lake :      154.6  hours   (6.441 days)
 
 Removal In Wastewater Treatment:
    Total removal:              18.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.66  percent
    Total to Air:               12.78  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88            20.5         1000       
   Water     20.3            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.332           3.24e+003    0          
     Persistence Time: 385 hr