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3-(Triethoxysilyl)-1-propanethiol
CCO[Si](CCCS)(OCC)OCC
InChI=1S/C9H22O3SSi/c1-4-10-14(11-5-2,12-6-3)9-7-8-13/h13H,4-9H2,1-3H3
DCQBZYNUSLHVJC-UHFFFAOYSA-N
CSID:76371, http://www.chemspider.com/Chemical-Structure.76371.html (accessed 18:01, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.93 (Adapted Stein & Brown method) Melting Pt (deg C): 36.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00748 (Modified Grain method) Subcooled liquid VP: 0.00949 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): 916.8 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -3.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6340 Biowin2 (Non-Linear Model) : 0.4069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6723 (weeks-months) Biowin4 (Primary Survey Model) : 3.5038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3006 Biowin6 (MITI Non-Linear Model): 0.1516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7533 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): 1.27 Pa (0.00949 mm Hg) Log Koa (Koawin est ): 5.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-006 Octanol/air (Koa) model: 2.54E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.56E-005 Mackay model : 0.00019 Octanol/air (Koa) model: 2.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.6577 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.617E+004 Log Koc: 4.209 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 = 0.630 (BCF = 4.268) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.27E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 72.76 hours (3.032 days) Half-Life from Model Lake : 923.2 hours (38.47 days) Removal In Wastewater Treatment: Total removal: 2.75 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.35 4.1 1000 Water 36.8 900 1000 Soil 62.7 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 658 hr
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