1-(2'-Formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,4]dien]-5-yl)-3-methylbutyl acetate
CC1=CC(=O)C2(C(=C1)C=O)C(=O)c3c(ccc(c3OC)C(CC(C)C)OC(=O)C)O2
InChI=1S/C23H24O7/c1-12(2)8-18(29-14(4)25)16-6-7-17-20(21(16)28-5)22(27)23(30-17)15(11-24)9-13(3)10-19(23)26/h6-7,9-12,18H,8H2,1-5H3
JFVAWGUDTZFPLP-UHFFFAOYSA-N
CSID:116342, http://www.chemspider.com/Chemical-Structure.116342.html (accessed 21:33, Nov 30, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.97 (Adapted Stein & Brown method) Melting Pt (deg C): 222.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-011 (Modified Grain method) Subcooled liquid VP: 7.6E-009 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): 4.026 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.818E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1036 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0769 (months ) Biowin4 (Primary Survey Model) : 3.6346 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9537 Biowin6 (MITI Non-Linear Model): 0.8185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4740 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): 1.01E-006 Pa (7.6E-009 mm Hg) Log Koa (Koawin est ): 17.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96 Octanol/air (Koa) model: 8.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.3975 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.217 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec Half-Life = 1.360 Days (at 7E11 mol/cm3) Half-Life = 32.650 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.81 Log Koc: 1.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec Kb Half-Life at pH 8: 130.161 days Kb Half-Life at pH 7: 3.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.988 (BCF = 9.729) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.493E+012 hours (3.539E+011 days) Half-Life from Model Lake : 9.265E+013 hours (3.86E+012 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 1.19e-007 0.819 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
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