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CAS Num: 006485-34-3

SMILES : c12S(=O)(=O)N([Ca])C(=O)c1cccc2

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

MOL FOR: C7 H5 N1 O3 S1 Ca1

MOL WT : 223.26

------------------------------ 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) = -0.69

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

Boiling Pt (deg C): 400.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 166.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.84E-005 (Modified Grain method)

Subcooled liquid VP: 8.17E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00109 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.136e+004

log Kow used: -0.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1393.2 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 : Incomplete

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: 7.448E-012 atm-m3/mole (7.546E-007 Pa-m3/mole)

VP: 2.88E-007 mm Hg (source: MPBPVP)

WS: 1.14E+004 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6413

Biowin2 (Non-Linear Model) : 0.4597

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7058 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5256 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0808

Biowin6 (MITI Non-Linear Model): 0.0311

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): 0.00109 Pa (8.17E-006 mm Hg)

Log Koa (): not available

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

Mackay model : 0.00275

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0905

Mackay model : 0.181

Octanol/air (Koa) model: not available

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):

0.136 (Junge-Pankow, Mackay avg)

not available (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 : 2.99 L/kg (Kow method)

Log Koc: 0.476 (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) = -1.1855 days (HL = 0.06524 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9089)

Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9089)

log Kow used: -0.69 (estimated)

Volatilization from Water:

Henry LC: 7.45E-012 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.175E+008 hours (4.894E+006 days)

Half-Life from Model Lake : 1.281E+009 hours (5.339E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 9.94e-005 16.7 1000

Water 35 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0835 8.1e+003 0

Persistence Time: 1.15e+003 hr

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