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CAS Number: 70-55-3

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

CHEM : Benzenesulfonamide, 4-methyl-

MOL FOR: C7 H9 N1 O2 S1

MOL WT : 171.22

------------------------------ 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) = 0.92

Log Kow (Exper. database match) = 0.82

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 307.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.56E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0128 (Modified Grain method)

MP (exp database): 138.5 deg C

BP (exp database): 214 @ 9.98 mm Hg deg C

Subcooled liquid VP: 0.00133 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.21e+004

log Kow used: 0.82 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3160 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3187.1 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

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

Bond Method : 4.66E-007 atm-m3/mole (4.72E-002 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: 1.780E-009 atm-m3/mole (1.804E-004 Pa-m3/mole)

VP: 9.56E-005 mm Hg (source: MPBPVP)

WS: 1.21E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.82 (exp database)

Log Kaw used: -4.720 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7207

Biowin2 (Non-Linear Model) : 0.7603

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7460 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5322 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2771

Biowin6 (MITI Non-Linear Model): 0.1639

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0826

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): 0.177 Pa (0.00133 mm Hg)

Log Koa (Koawin est ): 5.540

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

Mackay model : 1.69E-005

Octanol/air (Koa) model: 8.51E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000611

Mackay model : 0.00135

Octanol/air (Koa) model: 6.81E-006

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):

0.000981 (Junge-Pankow, Mackay avg)

6.81E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 80.87 L/kg (MCI method)

Log Koc: 1.908 (MCI method)

Koc : 34.68 L/kg (Kow method)

Log Koc: 1.540 (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) = -0.9954 days (HL = 0.1011 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.162 (BCF = 1.452)

Log BAF Arnot-Gobas method (upper trophic) = 0.162 (BAF = 1.452)

log Kow used: 0.82 (expkow database)

Volatilization from Water:

Henry LC: 4.66E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1645 hours (68.56 days)

Half-Life from Model Lake : 1.806E+004 hours (752.5 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.64 210 1000

Water 22.8 900 1000

Soil 75.4 1.8e+003 1000

Sediment 0.132 8.1e+003 0

Persistence Time: 1.09e+003 hr

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