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- Double-bond stereo
(11E,13E)-7-Ethyl-4,6-dihydroxy-5-methoxy-9,16-dimethyloxacyclohexadeca-11,13-diene-2,10-dione
CCC1CC(C(=O)/C=C/C=C/CC(OC(=O)CC(C(C1O)OC)O)C)C
InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+
VWVDRJWACDDRKD-LQPGMRSMSA-N
CSID:4952915, http://www.chemspider.com/Chemical-Structure.4952915.html (accessed 19:08, May 21, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.55 (Adapted Stein & Brown method) Melting Pt (deg C): 207.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-014 (Modified Grain method) Subcooled liquid VP: 6.86E-012 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): 269.8 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3424.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-014 atm-m3/mole Group Method: 2.81E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.429E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -12.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7232 Biowin2 (Non-Linear Model) : 0.5521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8139 (weeks ) Biowin4 (Primary Survey Model) : 3.7720 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6108 Biowin6 (MITI Non-Linear Model): 0.0850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0854 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.15E-010 Pa (6.86E-012 mm Hg) Log Koa (Koawin est ): 13.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.5752 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (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 = 0.426 (BCF = 2.667) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.805E+010 hours (3.252E+009 days) Half-Life from Model Lake : 8.514E+011 hours (3.548E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0374 1.1 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.0746 3.24e+003 0 Persistence Time: 546 hr
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