- Double-bond stereo
(2E,6Z)-2,6-Nonadien-1-yl acetate
CC/C=C\CC/C=C/COC(=O)C
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4-,9-8+
UHONGPVFPQQOSO-FTGFODROSA-N
CSID:4515510, http://www.chemspider.com/Chemical-Structure.4515510.html (accessed 17:56, Mar 28, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.90 (Adapted Stein & Brown method) Melting Pt (deg C): -0.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0441 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.5 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-003 atm-m3/mole Group Method: 2.81E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.991E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -1.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9434 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2349 (weeks ) Biowin4 (Primary Survey Model) : 4.0828 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7369 Biowin6 (MITI Non-Linear Model): 0.8293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3409 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.65 Pa (0.0424 mm Hg) Log Koa (Koawin est ): 5.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E-007 Octanol/air (Koa) model: 3.4E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.92E-005 Mackay model : 4.25E-005 Octanol/air (Koa) model: 2.72E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7355 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 132.9355 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.08E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445.1 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.281 (BCF = 191.1) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 0.000281 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.191 hours Half-Life from Model Lake : 158.9 hours (6.621 days) Removal In Wastewater Treatment: Total removal: 32.18 percent Total biodegradation: 0.25 percent Total sludge adsorption: 23.10 percent Total to Air: 8.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.106 0.712 1000 Water 18.4 360 1000 Soil 79.7 720 1000 Sediment 1.77 3.24e+003 0 Persistence Time: 426 hr
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