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CAS Number: 26172-55-4
SMILES : S1N(C)C(=O)C=C1CL
CHEM : 3(2H)-Isothiazolone, 5-chloro-2-methyl-
MOL FOR: C4 H4 CL1 N1 O1 S1
MOL WT : 149.60
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0054 (Modified Grain method)
VP (Pa, 25 deg C) : 0.72 (Modified Grain method)
Subcooled liquid VP: 0.014 mm Hg (25 deg C, Mod-Grain method)
: 1.86 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.487e+005
log Kow used: -0.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.226e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiazolones (Iso-)
Vinyl/Allyl Halides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-008 atm-m3/mole (3.61E-003 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: 7.148E-009 atm-m3/mole (7.243E-004 Pa-m3/mole)
VP: 0.0054 mm Hg (source: MPBPVP)
WS: 1.49E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.34 (KowWin est)
Log Kaw used: -5.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5649
Biowin2 (Non-Linear Model) : 0.2752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6954 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5313 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2748
Biowin6 (MITI Non-Linear Model): 0.0844
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6683
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): 1.87 Pa (0.014 mm Hg)
Log Koa (Koawin est ): 5.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-006
Octanol/air (Koa) model: 7.69E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 6.15E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9447 E-12 cm3/molecule-sec
Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.849 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec
Half-Life = 45.794 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
9.33E-005 (Junge-Pankow, Mackay avg)
6.15E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.38 L/kg (MCI method)
Log Koc: 1.287 (MCI method)
Koc : 5.146 L/kg (Kow method)
Log Koc: 0.711 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3205 days (HL = 0.04781 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9251)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9251)
log Kow used: -0.34 (estimated)
Volatilization from Water:
Henry LC: 3.57E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.006E+004 hours (835.8 days)
Half-Life from Model Lake : 2.189E+005 hours (9123 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 0.251 11.6 1000
Water 32.4 900 1000
Soil 67.2 1.8e+003 1000
Sediment 0.0918 8.1e+003 0
Persistence Time: 992 hr