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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-)
Amides
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