- Double-bond stereo
(5Z,10E)-12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyl-5,10-dodecadien-4-one
Oc1cc(C)c(O)cc1C\C=C(/C)CCCC(/C)=C\C(=O)CC(C)C
InChI=1S/C22H32O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h9,12-15,24-25H,6-8,10-11H2,1-5H3/b16-9+,17-12-
DVGKTVSWDFQFIK-QYAHGZNPSA-N
CSID:9134098, http://www.chemspider.com/Chemical-Structure.9134098.html (accessed 14:58, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.31 (Adapted Stein & Brown method) Melting Pt (deg C): 187.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 9.51E-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): 0.03589 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.374E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -10.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9313 Biowin2 (Non-Linear Model) : 0.6537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3785 (weeks-months) Biowin4 (Primary Survey Model) : 3.2708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0967 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6060 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): 1.27E-006 Pa (9.51E-009 mm Hg) Log Koa (Koawin est ): 17.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37 Octanol/air (Koa) model: 5.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.1775 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.877E+005 Log Koc: 5.589 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 = 4.575 (BCF = 3.757e+004) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 8.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+009 hours (5.502E+007 days) Half-Life from Model Lake : 1.44E+010 hours (6.002E+008 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 0.000316 0.355 1000 Water 1.88 900 1000 Soil 40.9 1.8e+003 1000 Sediment 57.2 8.1e+003 0 Persistence Time: 3.89e+003 hr
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