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- Double-bond stereo
(5E)-5-[(2E)-2-{1-[(3E)-6-Ethyl-6-hydroxy-3-octen-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol
CCC(CC)(C/C=C/C(C)C1CCC\2C1(CCC/C2=C\C=C\3/CC(CC(C3=C)O)O)C)O
InChI=1S/C29H46O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,10,12-13,20,24-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b10-8+,22-12+,23-13+
WHWKLKACDYYBGB-OZAGHDCOSA-N
CSID:4943790, http://www.chemspider.com/Chemical-Structure.4943790.html (accessed 15:20, Jun 14, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.20 (Adapted Stein & Brown method) Melting Pt (deg C): 229.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.0001175 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.515E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -4.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4864 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1166 (months ) Biowin4 (Primary Survey Model) : 3.1611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1769 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0965 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): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 13.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 2.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 366.3716 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 373.9716 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.020 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.593 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 236.583740 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 243.583740 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.975 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.775 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.267E+005 Log Koc: 5.630 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 = 2.931 (BCF = 853.5) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 4.76E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2590 hours (107.9 days) Half-Life from Model Lake : 2.843E+004 hours (1185 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00102 0.0997 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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