Try beta.chemspider
- Double-bond stereo
(2E,8E)-2,8-Tridecadiene-4,6-diyne-11,13-diyl diacetate
C/C=C/C#CC#C/C=C/CC(CCOC(=O)C)OC(=O)C
InChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+
SKFGFFNYYMHHMG-PMXBNEBOSA-N
CSID:4947534, http://www.chemspider.com/Chemical-Structure.4947534.html (accessed 01:14, Apr 25, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.14 (Adapted Stein & Brown method) Melting Pt (deg C): 111.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-005 (Modified Grain method) Subcooled liquid VP: 0.000117 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): 2.479 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -4.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9586 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8424 (weeks ) Biowin4 (Primary Survey Model) : 3.8896 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6653 Biowin6 (MITI Non-Linear Model): 0.6118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5591 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): 0.0156 Pa (0.000117 mm Hg) Log Koa (Koawin est ): 9.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000192 Octanol/air (Koa) model: 0.000384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0069 Mackay model : 0.0152 Octanol/air (Koa) model: 0.0298 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.6263 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 235.3863 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.143500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.281000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.002 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.058 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2257 Log Koc: 3.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.332E-001 L/mol-sec Kb Half-Life at pH 8: 60.211 days Kb Half-Life at pH 7: 1.648 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.692 (BCF = 492.6) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 4.02E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2475 hours (103.1 days) Half-Life from Model Lake : 2.714E+004 hours (1131 days) Removal In Wastewater Treatment: Total removal: 51.23 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.107 1.13 1000 Water 22.4 360 1000 Soil 70.4 720 1000 Sediment 7.04 3.24e+003 0 Persistence Time: 496 hr
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