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CAS Number: 127-65-1
SMILES : CLN([Na])S(=O)(=O)c1ccc(C)cc1
CHEM : Benzenesulfonamide, N-chloro-4-methyl-, sodium salt
MOL FOR: C7 H7 CL1 N1 O2 S1 Na1
MOL WT : 227.64
------------------------------ 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) = -0.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.74E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.32E-009 (Modified Grain method)
MP (exp database): 170 dec deg C
Subcooled liquid VP: 1.49E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-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): 8.372e+004
log Kow used: -0.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4224.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Haloamine (oxidizing agent)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.62E-006 atm-m3/mole (8.73E-001 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: 1.696E-016 atm-m3/mole (1.718E-011 Pa-m3/mole)
VP: 4.74E-011 mm Hg (source: MPBPVP)
WS: 8.37E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.50 (KowWin est)
Log Kaw used: -3.453 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7043
Biowin2 (Non-Linear Model) : 0.6605
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6698 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4825 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1746
Biowin6 (MITI Non-Linear Model): 0.0676
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): 1.99E-007 Pa (1.49E-009 mm Hg)
Log Koa (Koawin est ): 2.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.1
Octanol/air (Koa) model: 2.2E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1.76E-008
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):
0.999 (Junge-Pankow, Mackay avg)
1.76E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 158.5 L/kg (MCI method)
Log Koc: 2.200 (MCI method)
Koc : 6.456 L/kg (Kow method)
Log Koc: 0.810 (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) = -1.1351 days (HL = 0.07326 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.156 (BCF = 1.431)
Log BAF Arnot-Gobas method (upper trophic) = 0.156 (BAF = 1.431)
log Kow used: 0.84 (estimated)
Volatilization from Water:
Henry LC: 8.62E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 104 hours (4.334 days)
Half-Life from Model Lake : 1261 hours (52.55 days)
Removal In Wastewater Treatment:
Total removal: 2.32 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.599 210 1000
Water 16 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.154 8.1e+003 0
Persistence Time: 1.46e+003 hr