- Double-bond stereo
- 4 of 4 defined stereocentres
2-[(1R,2E,6R,8R,11E,15R)-6,11,15-Trimethyl-7,16-dioxatricyclo[13.1.0.0~6,8~]hexadeca-2,11-dien-3-yl]-2-propanol
C/C/1=C\CC[C@@]2([C@H](O2)/C=C(\CC[C@@]3([C@H](O3)CC1)C)/C(C)(C)O)C
InChI=1S/C20H32O3/c1-14-7-6-11-19(4)17(23-19)13-15(18(2,3)21)10-12-20(5)16(22-20)9-8-14/h7,13,16-17,21H,6,8-12H2,1-5H3/b14-7+,15-13+/t16-,17-,19-,20-/m1/s1
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CSID:10200225, http://www.chemspider.com/Chemical-Structure.10200225.html (accessed 04:11, Jun 7, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.39 (Adapted Stein & Brown method) Melting Pt (deg C): 140.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-008 (Modified Grain method) Subcooled liquid VP: 4.95E-007 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): 1.465 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.671E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -7.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6515 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8373 (months ) Biowin4 (Primary Survey Model) : 2.9056 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1222 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8672 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): 6.6E-005 Pa (4.95E-007 mm Hg) Log Koa (Koawin est ): 12.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 0.507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.8101 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 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 Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.6 Log Koc: 2.224 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.789E+007 L/mol-sec Ka Half-Life at pH 7: 0.387 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.189 (BCF = 1544) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.881E+005 hours (3.284E+004 days) Half-Life from Model Lake : 8.597E+006 hours (3.582E+005 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00527 0.388 1000 Water 7.66 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 26.1 1.3e+004 0 Persistence Time: 2.59e+003 hr
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