Try beta.chemspider
[4-(4-Acetoxy-3-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CC1C=C(C2C(C1(COC2c3ccc(c(c3)OC)OC(=O)C)COC(=O)C)C)C
InChI=1S/C23H30O6/c1-13-9-14(2)23(11-27-16(4)24)12-28-22(21(13)15(23)3)18-7-8-19(29-17(5)25)20(10-18)26-6/h7-10,14-15,21-22H,11-12H2,1-6H3
VUNBDHKQBFCIFQ-UHFFFAOYSA-N
CSID:3867117, http://www.chemspider.com/Chemical-Structure.3867117.html (accessed 10:48, May 4, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.57 (Adapted Stein & Brown method) Melting Pt (deg C): 161.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-008 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 0.2479 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.545E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -8.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5049 Biowin2 (Non-Linear Model) : 0.9274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3112 (weeks-months) Biowin4 (Primary Survey Model) : 3.6389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5965 Biowin6 (MITI Non-Linear Model): 0.1763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0135 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): 0.000133 Pa (9.98E-007 mm Hg) Log Koa (Koawin est ): 13.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 6.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.4156 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 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): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2386 Log Koc: 3.378 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.880E-001 L/mol-sec Kb Half-Life at pH 8: 9.034 days Kb Half-Life at pH 7: 90.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.975 (BCF = 945) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 5.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.308E+007 hours (9.615E+005 days) Half-Life from Model Lake : 2.517E+008 hours (1.049E+007 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00064 0.459 1000 Water 9.31 900 1000 Soil 77.9 1.8e+003 1000 Sediment 12.8 8.1e+003 0 Persistence Time: 2.05e+003 hr
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