- 7 of 7 defined stereocentres
(1S,2S,3R,5R,6R,8S,11S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.0~2,6~]dodecane-3,11-diyl diacetate
C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3C[C@@H]([C@]2(OC3(C)C)C)OC(=O)C)OC(=O)C
InChI=1S/C19H30O5/c1-10-7-15(22-11(2)20)17-14(10)8-13-9-16(23-12(3)21)19(17,6)24-18(13,4)5/h10,13-17H,7-9H2,1-6H3/t10-,13+,14-,15-,16+,17+,19-/m1/s1
YPCIAFXRRZBUAF-AWNRREFMSA-N
CSID:146057, http://www.chemspider.com/Chemical-Structure.146057.html (accessed 07:43, Mar 29, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.18 (Adapted Stein & Brown method) Melting Pt (deg C): 87.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000111 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): 7.373 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-009 atm-m3/mole Group Method: 5.60E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.691E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -7.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2196 Biowin2 (Non-Linear Model) : 0.3742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2988 (weeks-months) Biowin4 (Primary Survey Model) : 3.5007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6657 Biowin6 (MITI Non-Linear Model): 0.1663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3467 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): 0.0148 Pa (0.000111 mm Hg) Log Koa (Koawin est ): 10.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000203 Octanol/air (Koa) model: 0.00925 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00727 Mackay model : 0.016 Octanol/air (Koa) model: 0.425 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8142 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 409.9 Log Koc: 2.613 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.293E-001 L/mol-sec Kb Half-Life at pH 8: 62.049 days Kb Half-Life at pH 7: 1.699 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.999 (BCF = 99.88) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.129E+005 hours (2.137E+004 days) Half-Life from Model Lake : 5.596E+006 hours (2.331E+005 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0147 6 1000 Water 12 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.888 8.1e+003 0 Persistence Time: 1.76e+003 hr
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