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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