- 8 of 8 defined stereocentres
(1S,2S,6R,8S,9R,10S,13S,14S)-13-Isopropyl-2,6,10-trimethyl-15,16-dioxatetracyclo[6.6.1.1~2,6~.0~9,14~]hexadec-10-yl acetate
O=C(O[C@]1(CC[C@@H](C(C)C)[C@H]4[C@@H]1[C@H]3O[C@@H]4[C@]2(O[C@](C)(CCC2)C3)C)C)C
InChI=1S/C22H36O4/c1-13(2)15-8-11-21(5,25-14(3)23)18-16-12-20(4)9-7-10-22(6,26-20)19(24-16)17(15)18/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18-,19-,20+,21-,22-/m0/s1
XBXWRLRZRQRZHE-TWGZSJHRSA-N
CSID:9101840, http://www.chemspider.com/Chemical-Structure.9101840.html (accessed 10:48, Apr 20, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.61 (Adapted Stein & Brown method) Melting Pt (deg C): 141.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-006 (Modified Grain method) Subcooled liquid VP: 1.76E-005 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): 0.1558 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-008 atm-m3/mole Group Method: 1.12E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.633E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -6.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4983 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8801 (months ) Biowin4 (Primary Survey Model) : 3.0710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3096 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6754 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): 0.00235 Pa (1.76E-005 mm Hg) Log Koa (Koawin est ): 11.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00128 Octanol/air (Koa) model: 0.0811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0441 Mackay model : 0.0928 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.4783 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1598 Log Koc: 3.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.368 (BCF = 2332) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 1.41E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.928E+004 hours (3303 days) Half-Life from Model Lake : 8.65E+005 hours (3.604E+004 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0282 3.54 1000 Water 5.86 1.44e+003 1000 Soil 61.7 2.88e+003 1000 Sediment 32.4 1.3e+004 0 Persistence Time: 3.16e+003 hr
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