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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
EPIWIN calculation
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: Calculation
Key result
Type:
log Pow
Partition coefficient:
ca. 0.62
Temp.:
20 °C
Remarks on result:
other: Calculation
Conclusions:
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.62
Executive summary:

CAS Number: 104-15-4

SMILES : O=S(=O)(O)c(ccc(c1)C)c1

CHEM   : Benzenesulfonic acid, 4-methyl-

MOL FOR: C7 H8 O3 S1

MOL WT : 172.20

------------------------------ 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) =  -0.62

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

   Boiling Pt (deg C):  331.69  (Adapted Stein & Brown method)

   Melting Pt (deg C):  101.76  (Mean or Weighted MP)

   VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)

   VP (Pa, 25 deg C) :  0.000386  (Modified Grain method)

   MP  (exp database):  104.5 deg C

   BP  (exp database):  140 @ 20 mm Hg deg C

   Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)

                      : 0.00231 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

   Water Solubility at 25 deg C (mg/L):  2.023e+005

      log Kow used: -0.62 (estimated)

      no-melting pt equation used

    Water Sol (Exper. database match) =  6.2e+005 mg/L ( deg C)

       Exper. Ref:  BUDAVARI,S (1989)

Water Sol Estimate from Fragments:

   Wat Sol (v1.01 est) =  1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

   Class(es) found:

      Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

  Bond Method :   2.78E-009  atm-m3/mole  (2.81E-004 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:  3.248E-012 atm-m3/mole  (3.291E-007 Pa-m3/mole)

     VP:   2.9E-006 mm Hg (source: MPBPVP)

     WS:   2.02E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used:  -0.62  (KowWin est)

 Log Kaw used:  -6.944  (HenryWin est)

     Log Koa (KOAWIN v1.10 estimate):  6.324

     Log Koa (experimental database):  None

Probability of Rapid Biodegradation (BIOWIN v4.10):

  Biowin1 (Linear Model)         :   0.4965

  Biowin2 (Non-Linear Model)     :   0.5280

Expert Survey Biodegradation Results:

  Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )

  Biowin4 (Primary Survey Model) :   3.5524  (days-weeks  )

MITI Biodegradation Probability:

  Biowin5 (MITI Linear Model)    :   0.2963

  Biowin6 (MITI Non-Linear Model):   0.2729

Anaerobic Biodegradation Probability:

  Biowin7 (Anaerobic Linear Model): -0.2942

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):  0.00232 Pa (1.74E-005 mm Hg)

 Log Koa (Koawin est  ): 6.324

  Kp (particle/gas partition coef. (m3/ug)):

      Mackay model           :  0.00129

      Octanol/air (Koa) model:  5.18E-007

  Fraction sorbed to airborne particulates (phi):

      Junge-Pankow model     :  0.0446

      Mackay model           :  0.0938

      Octanol/air (Koa) model:  4.14E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

  Hydroxyl Radicals Reaction:

     OVERALL OH Rate Constant =   1.3643 E-12 cm3/molecule-sec

     Half-Life =     7.840 Days (12-hr day; 1.5E6 OH/cm3)

     Half-Life =    94.080 Hrs

  Ozone Reaction:

     No Ozone Reaction Estimation

  Fraction sorbed to airborne particulates (phi):

     0.0692 (Junge-Pankow, Mackay avg)

     4.14E-005 (Koa method)

   Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

     Koc    :  16.06  L/kg (MCI method)

     Log Koc:  1.206       (MCI method)

     Koc    :  3.821  L/kg (Kow method)

     Log Koc:  0.582       (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) = -1.4151 days (HL = 0.03845 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9086)

  Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9086)

      log Kow used: -0.62 (estimated)

Volatilization from Water:

   Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)

   Half-Life from Model River: 2.764E+005  hours   (1.152E+004 days)

   Half-Life from Model Lake : 3.015E+006  hours   (1.256E+005 days)

Removal In Wastewater Treatment:

   Total removal:               1.85  percent

   Total biodegradation:        0.09  percent

   Total sludge adsorption:     1.76  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       0.0596          188          1000      

  Water     28              360          1000      

  Soil      71.9            720          1000      

  Sediment  0.0701          3.24e+003    0          

    Persistence Time: 658 hr

Description of key information

Log Octanol-Water Partition Coef (SRC):

   Log Kow (KOWWIN v1.68 estimate) =  -0.62

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.62

Additional information