CAS Number: 2216-34-4
SMILES : CCCC(C)CCCC
CHEM   : 4-Methyloctane
MOL FOR: C9 H20 
MOL WT : 128.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  4.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  129.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  956  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113.3 deg C
    BP  (exp database):  142.4 deg C
    VP  (exp database):  6.83E+00 mm Hg (9.11E+002 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.691
       log Kow used: 4.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.115 mg/L (25 deg C)
        Exper. Ref:  KERTES,AS (1989)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47708 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.00E+000  atm-m3/mole  (4.05E+005 Pa-m3/mole)
   Group Method:   5.73E+000  atm-m3/mole  (5.81E+005 Pa-m3/mole)
   Exper Database: 1.00E+01  atm-m3/mole  (1.01E+006 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:  4.497E-001 atm-m3/mole  (4.556E+004 Pa-m3/mole)
      VP:   7.17 mm Hg (source: MPBPVP)
      WS:   2.69 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  2.612  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.078
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9318  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.7169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2437
 Ready Biodegradability Prediction:   YES
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8221
     BioHC Half-Life (days)     :   6.6391
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  911 Pa (6.83 mm Hg)
  Log Koa (Koawin est  ): 2.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-009 
       Octanol/air (Koa) model:  2.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-007 
       Mackay model           :  2.64E-007 
       Octanol/air (Koa) model:  2.35E-009 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9737 E-12 cm3/molecule-sec
      Half-Life =     1.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.91E-007 (Junge-Pankow, Mackay avg)
      2.35E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  700.8  L/kg (MCI method)
      Log Koc:  2.846       (MCI method)
      Koc    :  1.175E+004  L/kg (Kow method)
      Log Koc:  4.070       (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 = 2.760 (BCF = 575.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2739 days (HL = 1.879 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.829 (BCF = 674.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.833 (BAF = 680.8)
       log Kow used: 4.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  10 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.156  hours
    Half-Life from Model Lake :      107.6  hours   (4.482 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    39.59  percent
    Total to Air:               60.27  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.1            26.4         1000       
   Water     71.1            360          1000       
   Soil      0.935           720          1000       
   Sediment  1.85            3.24e+003    0          
     Persistence Time: 86.5 hr