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CAS Num: 002634-33-5

SMILES : O=C(NSc1cccc2)c12

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

MOL FOR: C7 H5 N1 O1 S1

MOL WT : 151.18

------------------------------ 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) = 0.64

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

Boiling Pt (deg C): 339.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 121.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.57E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00343 (Modified Grain method)

Subcooled liquid VP: 0.000234 mm Hg (25 deg C, Mod-Grain method)

: 0.0312 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.143e+004

log Kow used: 0.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22204 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiazolones (Iso-)


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.92E-009 atm-m3/mole (7.01E-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: 2.386E-010 atm-m3/mole (2.417E-005 Pa-m3/mole)

VP: 2.57E-005 mm Hg (source: MPBPVP)

WS: 2.14E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.64 (KowWin est)

Log Kaw used: -6.548 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.188

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6756

Biowin2 (Non-Linear Model) : 0.7031

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8651 (weeks )

Biowin4 (Primary Survey Model) : 3.6296 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2952

Biowin6 (MITI Non-Linear Model): 0.2045

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): 0.0312 Pa (0.000234 mm Hg)

Log Koa (Koawin est ): 7.188

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

Mackay model : 9.62E-005

Octanol/air (Koa) model: 3.78E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00346

Mackay model : 0.00763

Octanol/air (Koa) model: 0.000303

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.9594 E-12 cm3/molecule-sec

Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.568 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00555 (Junge-Pankow, Mackay avg)

0.000303 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.48 L/kg (MCI method)

Log Koc: 1.538 (MCI method)

Koc : 11.22 L/kg (Kow method)

Log Koc: 1.050 (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) = -0.5937 days (HL = 0.2548 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.313)

Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.313)

log Kow used: 0.64 (estimated)

Volatilization from Water:

Henry LC: 6.92E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.04E+005 hours (4335 days)

Half-Life from Model Lake : 1.135E+006 hours (4.729E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.123 15.1 1000

Water 24.4 360 1000

Soil 75.4 720 1000

Sediment 0.0796 3.24e+003 0

Persistence Time: 663 hr

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