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- Double-bond stereo
Ethyl (2E)-9-(tetrahydro-2H-pyran-2-yloxy)-2-nonenoate
O=C(OCC)\C=C\CCCCCCOC1OCCCC1
InChI=1S/C16H28O4/c1-2-18-15(17)11-7-5-3-4-6-9-13-19-16-12-8-10-14-20-16/h7,11,16H,2-6,8-10,12-14H2,1H3/b11-7+
AXXTXZDFSADIJE-YRNVUSSQSA-N
CSID:9132252, http://www.chemspider.com/Chemical-Structure.9132252.html (accessed 16:43, May 13, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.71 (Adapted Stein & Brown method) Melting Pt (deg C): 90.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-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): 2.933 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-008 atm-m3/mole Group Method: 1.58E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.006E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -5.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0916 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6936 (weeks-months) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6628 Biowin6 (MITI Non-Linear Model): 0.6099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0081 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 ): 9.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000168 Octanol/air (Koa) model: 0.0019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00603 Mackay model : 0.0133 Octanol/air (Koa) model: 0.132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.4066 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.0666 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.035 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): 0.00964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.4 Log Koc: 2.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.647 (BCF = 443.7) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 7.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+004 hours (582 days) Half-Life from Model Lake : 1.525E+005 hours (6355 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.117 3.91 1000 Water 14.6 900 1000 Soil 77.5 1.8e+003 1000 Sediment 7.77 8.1e+003 0 Persistence Time: 1.28e+003 hr
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