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9-[4-(Allyloxy)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(cc4)OCC=C)C(=O)C1)C
InChI=1S/C26H30O4/c1-6-11-29-17-9-7-16(8-10-17)22-23-18(27)12-25(2,3)14-20(23)30-21-15-26(4,5)13-19(28)24(21)22/h6-10,22H,1,11-15H2,2-5H3
UCWROWYMKCOKGU-UHFFFAOYSA-N
CSID:1421904, http://www.chemspider.com/Chemical-Structure.1421904.html (accessed 18:36, May 27, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.99 (Adapted Stein & Brown method) Melting Pt (deg C): 213.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-010 (Modified Grain method) Subcooled liquid VP: 2.59E-008 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): 0.02448 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.659E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -9.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4411 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6238 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0992 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8163 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): 3.45E-006 Pa (2.59E-008 mm Hg) Log Koa (Koawin est ): 15.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.869 Octanol/air (Koa) model: 521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.0498 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.466 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.145E+004 Log Koc: 4.911 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.019 (BCF = 1046) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 9.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.232E+008 hours (5.134E+006 days) Half-Life from Model Lake : 1.344E+009 hours (5.601E+007 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.000489 4.06 1000 Water 1.3 4.32e+003 1000 Soil 61.7 8.64e+003 1000 Sediment 37 3.89e+004 0 Persistence Time: 1.26e+004 hr
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