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S-[3-(Triethoxysilyl)propyl] octanethioate
CCO[Si](OCC)(OCC)CCCSC(=O)CCCCCCC
InChI=1S/C17H36O4SSi/c1-5-9-10-11-12-14-17(18)22-15-13-16-23(19-6-2,20-7-3)21-8-4/h5-16H2,1-4H3
JPPLPDOXWBVPCW-UHFFFAOYSA-N
CSID:10674745, http://www.chemspider.com/Chemical-Structure.10674745.html (accessed 19:55, Jun 16, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.43 (Adapted Stein & Brown method) Melting Pt (deg C): 132.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-006 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1.526 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.553E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -4.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.4194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6917 (weeks-months) Biowin4 (Primary Survey Model) : 3.5907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2220 Biowin6 (MITI Non-Linear Model): 0.0590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5119 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): 0.00179 Pa (1.34E-005 mm Hg) Log Koa (Koawin est ): 8.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00168 Octanol/air (Koa) model: 4.76E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0572 Mackay model : 0.118 Octanol/air (Koa) model: 0.0038 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8044 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.212E+005 Log Koc: 5.345 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 = 1.474 (BCF = 29.76) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 675.4 hours (28.14 days) Half-Life from Model Lake : 7528 hours (313.7 days) Removal In Wastewater Treatment: Total removal: 35.88 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.45 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.257 6.79 1000 Water 16.4 900 1000 Soil 78.2 1.8e+003 1000 Sediment 5.13 8.1e+003 0 Persistence Time: 1.13e+003 hr
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