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7-[(3-Methyl-2-buten-1-yl)oxy]-2H-chromen-2-one
CC(=CCOc1ccc2ccc(=O)oc2c1)C
InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3
SMHJTSOVVRGDEO-UHFFFAOYSA-N
CSID:283585, http://www.chemspider.com/Chemical-Structure.283585.html (accessed 08:15, May 4, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.20 (Adapted Stein & Brown method) Melting Pt (deg C): 98.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-005 (Modified Grain method) Subcooled liquid VP: 6.06E-005 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): 545.1 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 432.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.503E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -2.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4647 Biowin2 (Non-Linear Model) : 0.5960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8219 (weeks ) Biowin4 (Primary Survey Model) : 3.7347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4597 Biowin6 (MITI Non-Linear Model): 0.2417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1764 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): 0.00808 Pa (6.06E-005 mm Hg) Log Koa (Koawin est ): 4.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000371 Octanol/air (Koa) model: 8.95E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0132 Mackay model : 0.0288 Octanol/air (Koa) model: 7.16E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.2123 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.536 Min Ozone Reaction: OVERALL Ozone Rate Constant = 47.860001 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.481 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.4 Log Koc: 2.166 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 = 0.874 (BCF = 7.477) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 7.35E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.64 hours Half-Life from Model Lake : 276 hours (11.5 days) Removal In Wastewater Treatment: Total removal: 5.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.12 percent Total to Air: 3.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0626 0.332 1000 Water 31 360 1000 Soil 68.8 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 347 hr
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