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- Double-bond stereo
Methyl (8E,12Z,14E)-10,16-bis(hydroperoxy)-8,12,14-octadecatrienoate
CCC(/C=C/C=C\CC(/C=C/CCCCCCC(=O)OC)OO)OO
InChI=1S/C19H32O6/c1-3-17(24-21)13-10-8-11-15-18(25-22)14-9-6-4-5-7-12-16-19(20)23-2/h8-11,13-14,17-18,21-22H,3-7,12,15-16H2,1-2H3/b11-8-,13-10+,14-9+
VSFQDXUQTUGXLX-KKNMDFSBSA-N
CSID:4446011, http://www.chemspider.com/Chemical-Structure.4446011.html (accessed 07:20, May 29, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.85 (Adapted Stein & Brown method) Melting Pt (deg C): 169.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-008 (Modified Grain method) Subcooled liquid VP: 7.83E-007 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): 0.3515 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.363E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -8.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7520 Biowin2 (Non-Linear Model) : 0.8835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5516 (weeks-months) Biowin4 (Primary Survey Model) : 3.5624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3273 Biowin6 (MITI Non-Linear Model): 0.1333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2839 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): 0.000104 Pa (7.83E-007 mm Hg) Log Koa (Koawin est ): 13.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 6.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.697 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.0121 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 228.6121 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.115E+005 Log Koc: 5.786 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.093 (BCF = 124) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 7.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.424E+007 hours (5.935E+005 days) Half-Life from Model Lake : 1.554E+008 hours (6.475E+006 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00104 0.401 1000 Water 8.76 900 1000 Soil 74 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 2.1e+003 hr
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