CAS Number: 5012-62-4
SMILES : Oc(c(cc(c1)C)C(CCCCCCCCCCCCCCCC)C)c1C(CCCCCCCCCCCCCCCC)C
CHEM   : Phenol, 4-methyl-2,6-bis(1-methylheptadecyl)-
MOL FOR: C43 H80 O1 
MOL WT : 613.12
------------------------------ 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) =  18.86
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  636.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 6.98E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.961e-014
       log Kow used: 18.86 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1312e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.15E-002  atm-m3/mole  (1.17E+003 Pa-m3/mole)
   Group Method:   1.17E-001  atm-m3/mole  (1.19E+004 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:  1.798E-002 atm-m3/mole  (1.822E+003 Pa-m3/mole)
      VP:   8.83E-016 mm Hg (source: MPBPVP)
      WS:   3.96E-014 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  18.86  (KowWin est)
  Log Kaw used:  -0.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.188
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9523
   Biowin2 (Non-Linear Model)     :   0.6524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.3428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0174
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.99E-011 Pa (5.24E-013 mm Hg)
  Log Koa (Koawin est  ): 19.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  3.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3047 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1E+010  L/kg (MCI method)
      Log Koc:  11.714      (MCI method)
      Koc    :  3.342E+011  L/kg (Kow method)
      Log Koc:  11.524      (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) = 3.6134 days (HL = 4106 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)
       log Kow used: 18.86 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.539  hours
    Half-Life from Model Lake :      235.3  hours   (9.805 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           3.81         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.71e-005       8.1e+003     0          
     Persistence Time: 1.16e+003 hr