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- Double-bond stereo
5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,3-dimethoxy-1,4-benzoquinone
CO\C1=C(/OC)C(=O)C(=C/C1=O)\C\C=C(/C)CC\C=C(/C)C
InChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)17(21-4)18(22-5)16(14)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
BSELXFHKFDEFLW-UKTHLTGXSA-N
CSID:9372538, http://www.chemspider.com/Chemical-Structure.9372538.html (accessed 03:57, Jul 4, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.18 (Adapted Stein & Brown method) Melting Pt (deg C): 147.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-007 (Modified Grain method) Subcooled liquid VP: 1.15E-005 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): 4.638 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.622E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -7.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0784 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4642 (weeks-months) Biowin4 (Primary Survey Model) : 3.3447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2139 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0027 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): 0.00153 Pa (1.15E-005 mm Hg) Log Koa (Koawin est ): 11.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00196 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.066 Mackay model : 0.135 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.2616 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 97.637497 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.902 Min Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.363 (BCF = 230.7) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 1.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.345E+005 hours (2.644E+004 days) Half-Life from Model Lake : 6.922E+006 hours (2.884E+005 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.0056 0.23 1000 Water 14.4 900 1000 Soil 82.3 1.8e+003 1000 Sediment 3.25 8.1e+003 0 Persistence Time: 1.34e+003 hr
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