4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3
BOJKFRKNLSCGHY-UHFFFAOYSA-N
CSID:4792, http://www.chemspider.com/Chemical-Structure.4792.html (accessed 20:40, Oct 1, 2023)
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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.75 (Adapted Stein & Brown method) Melting Pt (deg C): 213.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-013 (Modified Grain method) Subcooled liquid VP: 1.57E-011 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): 68.87 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -8.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1657 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7655 (months ) Biowin4 (Primary Survey Model) : 3.0068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5966 Biowin6 (MITI Non-Linear Model): 0.0888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1893 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): 2.09E-009 Pa (1.57E-011 mm Hg) Log Koa (Koawin est ): 10.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+003 Octanol/air (Koa) model: 0.0091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.421 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.1425 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.27 Log Koc: 1.865 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.876E-002 L/mol-sec Kb Half-Life at pH 8: 136.516 days Kb Half-Life at pH 7: 3.738 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.839 (BCF = 6.902) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 6.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.753E+007 hours (7.304E+005 days) Half-Life from Model Lake : 1.912E+008 hours (7.968E+006 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.016 0.377 1000 Water 29.6 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 1.11e+003 hr
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