CAS Number: 1300-51-2
SMILES : O([Na])S(=O)(=O)c1ccc(cc1)O
CHEM   : Benzenesulfonic acid, hydroxy-, monosodium salt
MOL FOR: C6 H5 O4 S1 Na1 
MOL WT : 196.15
------------------------------ 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) =  -3.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  556.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.32E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.92e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11444 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.63E-013  atm-m3/mole  (2.66E-008 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.247E-019 atm-m3/mole  (1.263E-014 Pa-m3/mole)
      VP:   4.83E-013 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -10.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.539
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5567
   Biowin2 (Non-Linear Model)     :   0.6025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.2983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1583
 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):  1.32E-008 Pa (9.89E-011 mm Hg)
  Log Koa (Koawin est  ): 7.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  8.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000679 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2652 E-12 cm3/molecule-sec
      Half-Life =     1.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.667 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)
      0.000679 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  12.86  L/kg (MCI method)
      Log Koc:  1.109       (MCI method)
      Koc    :  0.1566  L/kg (Kow method)
      Log Koc:  -0.805      (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) = -2.2995 days (HL = 0.005017 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
       log Kow used: -1.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+009  hours   (1.299E+008 days)
    Half-Life from Model Lake : 3.401E+010  hours   (1.417E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0733          35.3         1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 641 hr