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- Double-bond stereo
2-Methyl-2-propanyl (2E)-3-{[1-(methylsulfanyl)propyl]sulfanyl}-2-propen-1-yl malonate
O=C(OC(C)(C)C)CC(=O)OC/C=C/SC(SC)CC
InChI=1S/C14H24O4S2/c1-6-13(19-5)20-9-7-8-17-11(15)10-12(16)18-14(2,3)4/h7,9,13H,6,8,10H2,1-5H3/b9-7+
OHKKHGQRKQECNF-VQHVLOKHSA-N
CSID:9856033, http://www.chemspider.com/Chemical-Structure.9856033.html (accessed 17:25, May 21, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.88 (Adapted Stein & Brown method) Melting Pt (deg C): -1.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000119 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.306 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -7.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7594 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months) Biowin4 (Primary Survey Model) : 3.6899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6259 Biowin6 (MITI Non-Linear Model): 0.4771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2128 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 11.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 0.116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 0.902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4393 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 217.0393 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 871.1 Log Koc: 2.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.049E+000 L/mol-sec Kb Half-Life at pH 8: 23.920 hours Kb Half-Life at pH 7: 9.967 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.551 (BCF = 355.9) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 8.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+006 hours (5.072E+004 days) Half-Life from Model Lake : 1.328E+007 hours (5.533E+005 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00548 1.2 1000 Water 11.2 900 1000 Soil 84.3 1.8e+003 1000 Sediment 4.43 8.1e+003 0 Persistence Time: 1.78e+003 hr
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