CAS Number: 462-18-0
SMILES : O=C(CCCCCC)CCCCCC
CHEM   : 7-Tridecanone
MOL FOR: C13 H26 O1 
MOL WT : 198.35
------------------------------ 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) =  4.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  259.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.84  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  261 deg C
    VP  (exp database):  6.68E-03 mm Hg (8.91E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00801 mm Hg (25 deg C, exp database VP )
                       : 1.07 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.53
       log Kow used: 4.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8957 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.43E-004  atm-m3/mole  (8.54E+001 Pa-m3/mole)
   Group Method:   1.25E-003  atm-m3/mole  (1.27E+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:  1.227E-003 atm-m3/mole  (1.243E+002 Pa-m3/mole)
      VP:   0.0213 mm Hg (source: MPBPVP)
      WS:   4.53 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -1.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.143
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3350  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7348
   Biowin6 (MITI Non-Linear Model):   0.8773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0905
 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):  1.07 Pa (0.00801 mm Hg)
  Log Koa (Koawin est  ): 6.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  3.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  2.73E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9684 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000163 (Junge-Pankow, Mackay avg)
      2.73E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1047  L/kg (MCI method)
      Log Koc:  3.020       (MCI method)
      Koc    :  5121  L/kg (Kow method)
      Log Koc:  3.709       (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 = 1.378 (BCF = 23.87 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0117 days (HL = 1.027 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.597 (BCF = 395.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)
       log Kow used: 4.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.097  hours
    Half-Life from Model Lake :        141  hours   (5.874 days)
 
 Removal In Wastewater Treatment:
    Total removal:              72.18  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    59.21  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.26            13.5         1000       
   Water     21.9            208          1000       
   Soil      74.3            416          1000       
   Sediment  0.554           1.87e+003    0          
     Persistence Time: 239 hr