Try beta.chemspider
- 2 of 4 defined stereocentres
[(1S,5S)-4,6,8-Trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propionate
CCC(=O)OC[C@]12C[C@H](C(OC1)C)C(=CC2C)C
InChI=1S/C15H24O3/c1-5-14(16)18-9-15-7-13(12(4)17-8-15)10(2)6-11(15)3/h6,11-13H,5,7-9H2,1-4H3/t11?,12?,13-,15-/m0/s1
CFWHSBTYFLJKKI-DVTFPSANSA-N
CSID:17460463, http://www.chemspider.com/Chemical-Structure.17460463.html (accessed 03:21, May 6, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.46 (Adapted Stein & Brown method) Melting Pt (deg C): 80.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000368 (Modified Grain method) Subcooled liquid VP: 0.00124 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): 9.672 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -4.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2703 Biowin2 (Non-Linear Model) : 0.1614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5609 (weeks-months) Biowin4 (Primary Survey Model) : 3.5494 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5577 Biowin6 (MITI Non-Linear Model): 0.2745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0451 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): 0.165 Pa (0.00124 mm Hg) Log Koa (Koawin est ): 8.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-005 Octanol/air (Koa) model: 4.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000655 Mackay model : 0.00145 Octanol/air (Koa) model: 0.00362 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.9634 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.088 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 363.3 Log Koc: 2.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.374E-002 L/mol-sec Kb Half-Life at pH 8: 237.784 days Kb Half-Life at pH 7: 6.510 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.343 (BCF = 220.5) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 789.8 hours (32.91 days) Half-Life from Model Lake : 8750 hours (364.6 days) Removal In Wastewater Treatment: Total removal: 27.87 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.52 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0219 0.494 1000 Water 17.2 900 1000 Soil 79.2 1.8e+003 1000 Sediment 3.6 8.1e+003 0 Persistence Time: 1.08e+003 hr
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