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- Double-bond stereo
Methyl (2E,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrienoate
O=C1/C=C(/C)C(=O)\C=C1\C\C=C(/C)CC\C=C(/C)CC\C=C(/CC\C=C(/C)C)C(=O)OC
InChI=1S/C28H38O4/c1-20(2)10-7-14-24(28(31)32-6)15-9-13-21(3)11-8-12-22(4)16-17-25-19-26(29)23(5)18-27(25)30/h10-11,15-16,18-19H,7-9,12-14,17H2,1-6H3/b21-11+,22-16+,24-15+
XYXUNDXHISWCCO-ROGVFRQDSA-N
CSID:9526064, http://www.chemspider.com/Chemical-Structure.9526064.html (accessed 05:15, Jun 1, 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) = 9.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.10 (Adapted Stein & Brown method) Melting Pt (deg C): 211.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-011 (Modified Grain method) Subcooled liquid VP: 4.72E-009 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): 3.055e-005 log Kow used: 9.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00042242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.332E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.09 (KowWin est) Log Kaw used: -7.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7266 Biowin2 (Non-Linear Model) : 0.4885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3251 (weeks-months) Biowin4 (Primary Survey Model) : 3.3994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3720 Biowin6 (MITI Non-Linear Model): 0.0613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5125 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): 6.29E-007 Pa (4.72E-009 mm Hg) Log Koa (Koawin est ): 16.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77 Octanol/air (Koa) model: 1.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.1300 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.981 Min Ozone Reaction: OVERALL Ozone Rate Constant = 138.668747 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.901 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.338E+004 Log Koc: 4.866 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.951 (BCF = 89.38) log Kow used: 9.09 (estimated) Volatilization from Water: Henry LC: 7.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.691E+006 hours (7.047E+004 days) Half-Life from Model Lake : 1.845E+007 hours (7.688E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00243 0.159 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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