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- Double-bond stereo
(14Z)-5,8,11,15-Tetramethyl-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadec-14-en-4-yl acetate
CC1CC2C(COC3(CC/C=C(\CC4C(C2C3O4)C1OC(=O)C)/C)C)C
InChI=1S/C22H34O4/c1-12-7-6-8-22(5)21-18-16(14(3)11-24-22)10-13(2)20(25-15(4)23)19(18)17(9-12)26-21/h7,13-14,16-21H,6,8-11H2,1-5H3/b12-7-
MDSDQZGJBVBIFN-GHXNOFRVSA-N
CSID:4705923, http://www.chemspider.com/Chemical-Structure.4705923.html (accessed 18:54, Jul 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.14 (Adapted Stein & Brown method) Melting Pt (deg C): 148.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-007 (Modified Grain method) Subcooled liquid VP: 6.23E-006 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): 0.1889 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-008 atm-m3/mole Group Method: 5.35E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.686E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -6.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1295 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3088 (weeks-months) Biowin4 (Primary Survey Model) : 3.3808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5966 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): 0.000831 Pa (6.23E-006 mm Hg) Log Koa (Koawin est ): 11.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 0.0647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.9052 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 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): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2114 Log Koc: 3.325 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 = 3.303 (BCF = 2011) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.583E+004 hours (3160 days) Half-Life from Model Lake : 8.274E+005 hours (3.448E+004 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0119 0.449 1000 Water 9.57 900 1000 Soil 56.9 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 1.64e+003 hr
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