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- 1 of 2 defined stereocentres
1-[(S)-Phenyl(trimethylsilyl)methoxy]hexyl acetate
O=C(OC(O[C@H](c1ccccc1)[Si](C)(C)C)CCCCC)C
InChI=1S/C18H30O3Si/c1-6-7-9-14-17(20-15(2)19)21-18(22(3,4)5)16-12-10-8-11-13-16/h8,10-13,17-18H,6-7,9,14H2,1-5H3/t17?,18-/m0/s1
RHVFMIZNRKJYGG-ZVAWYAOSSA-N
CSID:9384557, http://www.chemspider.com/Chemical-Structure.9384557.html (accessed 15:14, Jun 15, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.71 (Adapted Stein & Brown method) Melting Pt (deg C): 89.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000134 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): 0.1783 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.664E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -4.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6573 Biowin2 (Non-Linear Model) : 0.9383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9383 (weeks ) Biowin4 (Primary Survey Model) : 3.8756 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2782 Biowin6 (MITI Non-Linear Model): 0.1338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2527 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): 0.0179 Pa (0.000134 mm Hg) Log Koa (Koawin est ): 9.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000168 Octanol/air (Koa) model: 0.000948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00603 Mackay model : 0.0133 Octanol/air (Koa) model: 0.0705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9789 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3540 Log Koc: 3.549 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.079E+000 L/mol-sec Kb Half-Life at pH 8: 7.433 days Kb Half-Life at pH 7: 74.333 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.543 (BCF = 3489) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 2.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 514.7 hours (21.45 days) Half-Life from Model Lake : 5766 hours (240.2 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.65 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 0.328 5.46 1000 Water 12.3 360 1000 Soil 47.6 720 1000 Sediment 39.8 3.24e+003 0 Persistence Time: 735 hr
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