CAS Number: 87-86-5
SMILES : Oc(c(c(c(c1CL)CL)CL)CL)c1CL
CHEM   : Phenol, pentachloro-
MOL FOR: C6 H1 CL5 O1 
MOL WT : 266.34
------------------------------ 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) =  4.74
    Log Kow (Exper. database match) =  5.12
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00144  (Modified Grain method)
    MP  (exp database):  174 deg C
    BP  (exp database):  309.5 deg C
    VP  (exp database):  1.10E-04 mm Hg (1.47E-002 Pa) at 25 deg C
    Subcooled liquid VP: 0.00327 mm Hg (25 deg C, exp database VP )
                       : 0.436 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.09
       log Kow used: 5.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.051 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.25E-007  atm-m3/mole  (1.27E-002 Pa-m3/mole)
   Group Method:   2.94E-007  atm-m3/mole  (2.98E-002 Pa-m3/mole)
   Exper Database: 2.45E-08  atm-m3/mole  (2.48E-003 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:  1.225E-006 atm-m3/mole  (1.241E-001 Pa-m3/mole)
      VP:   1.08E-005 mm Hg (source: MPBPVP)
      WS:   3.09 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (exp database)
  Log Kaw used:  -5.999  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.119
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6765  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0946
 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):  0.436 Pa (0.00327 mm Hg)
  Log Koa (Koawin est  ): 11.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-006 
       Octanol/air (Koa) model:  0.0323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.721 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5505 E-12 cm3/molecule-sec
      Half-Life =    19.430 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000399 (Junge-Pankow, Mackay avg)
      0.721 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4959  L/kg (MCI method)
      Log Koc:  3.695       (MCI method)
      Koc    :  1.17E+004  L/kg (Kow method)
      Log Koc:  4.068       (Kow method)
       Experimental Log Koc:  3.7  (database)
 
 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 = 3.045 (BCF = 1110 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3423 days (HL = 2.199 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.405 (BCF = 254)
   Log BAF Arnot-Gobas method (upper trophic) = 2.406 (BAF = 254.7)
       log Kow used: 5.12 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:   3.9E+004  hours   (1625 days)
    Half-Life from Model Lake : 4.256E+005  hours   (1.773E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0377          466          1000       
   Water     4.12            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.18            3.89e+004    0          
     Persistence Time: 7.81e+003 hr