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- Double-bond stereo
4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6-(3-methyl-2-buten-1-yl)-2,5-dioxo-3,6-cyclohexadiene-1,3-diyl bis(2-methylpropanoate)
CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)C/C=C(\C)/CCC=C(C)C)CC=C(C)C
InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3/b21-14+
LLCTZEXRKYOVJM-KGENOOAVSA-N
CSID:4475950, http://www.chemspider.com/Chemical-Structure.4475950.html (accessed 02:44, May 17, 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) = 9.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.71 (Adapted Stein & Brown method) Melting Pt (deg C): 204.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-011 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 5.05e-006 log Kow used: 9.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.708E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.66 (KowWin est) Log Kaw used: -6.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8788 Biowin2 (Non-Linear Model) : 0.9671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3636 (weeks-months) Biowin4 (Primary Survey Model) : 3.5620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3119 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7685 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): 4.79E-007 Pa (3.59E-009 mm Hg) Log Koa (Koawin est ): 16.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27 Octanol/air (Koa) model: 3.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.3676 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.162 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.274994 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.571 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+004 Log Koc: 4.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.134E-001 L/mol-sec Kb Half-Life at pH 8: 70.738 days Kb Half-Life at pH 7: 1.937 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.165 (BCF = 14.63) log Kow used: 9.66 (estimated) Volatilization from Water: Henry LC: 7.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.739E+005 hours (7248 days) Half-Life from Model Lake : 1.898E+006 hours (7.907E+004 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00259 0.169 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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