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3-Oxobutyl 1-piperidinecarbodithioate
S=C(SCCC(=O)C)N1CCCCC1
InChI=1S/C10H17NOS2/c1-9(12)5-8-14-10(13)11-6-3-2-4-7-11/h2-8H2,1H3
POLHGMNITFNUDE-UHFFFAOYSA-N
CSID:9761446, http://www.chemspider.com/Chemical-Structure.9761446.html (accessed 16:39, Jun 1, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.32 (Adapted Stein & Brown method) Melting Pt (deg C): 105.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000293 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): 1.264e+004 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0604e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -5.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7238 Biowin2 (Non-Linear Model) : 0.5694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6187 (weeks-months) Biowin4 (Primary Survey Model) : 3.6853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.3014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1835 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): 0.0391 Pa (0.000293 mm Hg) Log Koa (Koawin est ): 6.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E-005 Octanol/air (Koa) model: 2.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00277 Mackay model : 0.00611 Octanol/air (Koa) model: 0.000185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.6831 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.8 Log Koc: 1.589 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 = 0.546 (BCF = 3.518) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8248 hours (343.6 days) Half-Life from Model Lake : 9.01E+004 hours (3754 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.133 2.09 1000 Water 38.2 900 1000 Soil 61.6 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 732 hr
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