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2-Octyl-1,2-thiazol-3(2H)-one
CCCCCCCCn1c(=O)ccs1
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
JPMIIZHYYWMHDT-UHFFFAOYSA-N
CSID:30932, http://www.chemspider.com/Chemical-Structure.30932.html (accessed 01:30, Apr 30, 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) = 2.61 Log Kow (Exper. database match) = 2.45 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.42 (Adapted Stein & Brown method) Melting Pt (deg C): 113.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0002 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 120 @ 0.01 mm Hg deg C VP (exp database): 3.68E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 301.8 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 500 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 309.3 mg/L Wat Sol (Exper. database match) = 500.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.07E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.860E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -6.072 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7544 Biowin2 (Non-Linear Model) : 0.8609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0261 (weeks ) Biowin4 (Primary Survey Model) : 3.8090 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4362 Biowin6 (MITI Non-Linear Model): 0.3658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4737 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): 0.00491 Pa (3.68E-005 mm Hg) Log Koa (Koawin est ): 8.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000611 Octanol/air (Koa) model: 8.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0216 Mackay model : 0.0466 Octanol/air (Koa) model: 0.00649 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3715 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2120 Log Koc: 3.326 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 = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 2.07E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.131E+004 hours (1721 days) Half-Life from Model Lake : 4.508E+005 hours (1.878E+004 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.232 6.26 1000 Water 22.2 360 1000 Soil 77.4 720 1000 Sediment 0.143 3.24e+003 0 Persistence Time: 597 hr
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