4-Methyl-3-{[4-(2-methyl-2-propanyl)benzyl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Cc1c(ccc2c1oc(=O)c3c2CCCC3)OCc4ccc(cc4)C(C)(C)C
InChI=1S/C25H28O3/c1-16-22(27-15-17-9-11-18(12-10-17)25(2,3)4)14-13-20-19-7-5-6-8-21(19)24(26)28-23(16)20/h9-14H,5-8,15H2,1-4H3
ZSYIFLYKLQXGHO-UHFFFAOYSA-N
CSID:3629068, http://www.chemspider.com/Chemical-Structure.3629068.html (accessed 05:57, Dec 9, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.18 (Adapted Stein & Brown method) Melting Pt (deg C): 211.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 0.002127 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00077946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.497E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -5.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7451 Biowin2 (Non-Linear Model) : 0.9450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1623 (months ) Biowin4 (Primary Survey Model) : 3.3886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3139 Biowin6 (MITI Non-Linear Model): 0.0938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8187 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): 3.04E-006 Pa (2.28E-008 mm Hg) Log Koa (Koawin est ): 12.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.987 Octanol/air (Koa) model: 0.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8314 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.877E+005 Log Koc: 5.588 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 = 4.289 (BCF = 1.943e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 1.8E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6313 hours (263.1 days) Half-Life from Model Lake : 6.904E+004 hours (2876 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.000264 0.0254 1000 Water 1.47 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.62e+003 hr
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