4,5-Dichloro-2-octyl-1,2-thiazol-3(2H)-one
CCCCCCCCn1c(=O)c(c(s1)Cl)Cl
InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
PORQOHRXAJJKGK-UHFFFAOYSA-N
CSID:82791, http://www.chemspider.com/Chemical-Structure.82791.html (accessed 20:56, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.31 (Adapted Stein & Brown method) Melting Pt (deg C): 140.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-006 (Modified Grain method) Subcooled liquid VP: 3.28E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.37 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.305E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -5.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4988 Biowin2 (Non-Linear Model) : 0.0541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5275 (weeks-months) Biowin4 (Primary Survey Model) : 3.5084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2210 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5914 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): 0.00437 Pa (3.28E-005 mm Hg) Log Koa (Koawin est ): 8.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000686 Octanol/air (Koa) model: 0.000126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0242 Mackay model : 0.052 Octanol/air (Koa) model: 0.00995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7894 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.309 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2858 Log Koc: 3.456 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.064 (BCF = 116) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5290 hours (220.4 days) Half-Life from Model Lake : 5.785E+004 hours (2410 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.271 8.61 1000 Water 16.6 900 1000 Soil 81.7 1.8e+003 1000 Sediment 1.49 8.1e+003 0 Persistence Time: 1.17e+003 hr
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