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4-Butyl-7-[(4-vinylbenzyl)oxy]-2H-chromen-2-one
CCCCc1cc(=O)oc2c1ccc(c2)OCc3ccc(cc3)C=C
InChI=1S/C22H22O3/c1-3-5-6-18-13-22(23)25-21-14-19(11-12-20(18)21)24-15-17-9-7-16(4-2)8-10-17/h4,7-14H,2-3,5-6,15H2,1H3
GJYWIABHJQHCGV-UHFFFAOYSA-N
CSID:1747181, http://www.chemspider.com/Chemical-Structure.1747181.html (accessed 19:33, Jul 6, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.70 (Adapted Stein & Brown method) Melting Pt (deg C): 181.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.03718 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.479E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -5.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0029 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8406 (weeks ) Biowin4 (Primary Survey Model) : 3.9404 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4315 Biowin6 (MITI Non-Linear Model): 0.2277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1028 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 11.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 0.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.6962 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.400 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec Half-Life = 0.073 Days (at 7E11 mol/cm3) Half-Life = 1.746 Hrs Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.423E+005 Log Koc: 5.153 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 = 4.093 (BCF = 1.238e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 6.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.716E+004 hours (715 days) Half-Life from Model Lake : 1.874E+005 hours (7806 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.0465 1.08 1000 Water 6.2 360 1000 Soil 34.5 720 1000 Sediment 59.3 3.24e+003 0 Persistence Time: 1.05e+003 hr
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