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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 (v4.10) --------------------------

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) = -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 v1.00):

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

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