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CAS Num: 006381-61-9

SMILES : c12S(=O)(=O)NC(=O)c1cccc2

CHEM : 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ammonium salt

MOL FOR: C7 H5 N1 O3 S1

MOL WT : 183.18

------------------------------ 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) = 0.45

Log Kow (Exper. database match) = 0.91

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

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

Boiling Pt (deg C): 388.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 159.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.03E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.37E-005 (Modified Grain method)

MP (exp database): 228 dec deg C

Subcooled liquid VP: 1.56E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00208 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 789.2

log Kow used: 0.91 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4000 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1696.2 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 : 1.23E-009 atm-m3/mole (1.25E-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: 3.146E-011 atm-m3/mole (3.187E-006 Pa-m3/mole)

VP: 1.03E-007 mm Hg (source: MPBPVP)

WS: 789 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.91 (exp database)

Log Kaw used: -7.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.209

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): 0.00208 Pa (1.56E-005 mm Hg)

Log Koa (Koawin est ): 8.209

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

Mackay model : 0.00144

Octanol/air (Koa) model: 3.97E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0495

Mackay model : 0.103

Octanol/air (Koa) model: 0.00317

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.8800 E-12 cm3/molecule-sec

Half-Life = 1.819 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.828 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0765 (Junge-Pankow, Mackay avg)

0.00317 (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 : 22.94 L/kg (Kow method)

Log Koc: 1.361 (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) = -0.5918 days (HL = 0.256 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.225 (BCF = 1.679)

Log BAF Arnot-Gobas method (upper trophic) = 0.225 (BAF = 1.679)

log Kow used: 0.91 (expkow database)

Volatilization from Water:

Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.442E+005 hours (2.684E+004 days)

Half-Life from Model Lake : 7.028E+006 hours (2.928E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.0362 43.7 1000

Water 30.6 360 1000

Soil 69.3 720 1000

Sediment 0.069 3.24e+003 0

Persistence Time: 636 hr

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