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EC number: 205-324-8 | CAS number: 138-32-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
Reference
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
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