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CAS Number: 12068-03-0

SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C

CHEM : Benzenesulfonic acid, methyl-, sodium salt

MOL FOR: C7 H7 O3 S1 Na1

MOL WT : 194.18

------------------------------ 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) = -2.40

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

Boiling Pt (deg C): 532.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 228.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.63E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.51E-009 (Modified Grain method)

Subcooled liquid VP: 3.98E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.31E-007 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: -2.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 118.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.79E-009 atm-m3/mole (2.83E-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: 6.720E-018 atm-m3/mole (6.809E-013 Pa-m3/mole)

VP: 2.63E-011 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: -2.40 (KowWin est)

Log Kaw used: -6.943 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.543

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): 5.31E-007 Pa (3.98E-009 mm Hg)

Log Koa (Koawin est ): 4.543

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

Mackay model : 5.65

Octanol/air (Koa) model: 8.57E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: 6.86E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.2243 E-12 cm3/molecule-sec

Half-Life = 8.737 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 104.839 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

6.86E-007 (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 : 0.3959 L/kg (Kow method)

Log Koc: -0.402 (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: 2.79E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.924E+005 hours (1.218E+004 days)

Half-Life from Model Lake : 3.19E+006 hours (1.329E+005 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 1.23 210 1000

Water 29.3 360 1000

Soil 69.4 720 1000

Sediment 0.0733 3.24e+003 0

Persistence Time: 592 hr

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