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CAS Num: 000128-44-9
SMILES : O=C1N([Na])S(=O)(=O)c2ccccc12
CHEM : 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt
MOL FOR: C7 H4 N1 O3 S1 Na1
MOL WT : 205.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 596.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-011 (Modified Grain method)
Subcooled liquid VP: 8.97E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.2E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.095e+004
log Kow used: -0.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1280.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiazolones (Iso-)
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-009 atm-m3/mole (1.20E-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: 3.324E-018 atm-m3/mole (3.368E-013 Pa-m3/mole)
VP: 2.58E-013 mm Hg (source: MPBPVP)
WS: 2.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.89 (KowWin est)
Log Kaw used: -7.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6603
Biowin2 (Non-Linear Model) : 0.6005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7944 (weeks )
Biowin4 (Primary Survey Model) : 3.5834 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2000
Biowin6 (MITI Non-Linear Model): 0.0926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 1.2E-008 Pa (8.97E-011 mm Hg)
Log Koa (Koawin est ): 6.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 251
Octanol/air (Koa) model: 6.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 5.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3800 E-12 cm3/molecule-sec
Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.345 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
5.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.317 L/kg (Kow method)
Log Koc: 0.365 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6482 days (HL = 0.2248 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.669)
Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.669)
log Kow used: 0.91 (expkow database)
Volatilization from Water:
Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.107E+005 hours (2.961E+004 days)
Half-Life from Model Lake : 7.753E+006 hours (3.23E+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 0.847 16.7 1000
Water 34.7 360 1000
Soil 64.4 720 1000
Sediment 0.078 3.24e+003 0
Persistence Time: 483 hr