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3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
CCCCCCc1c(c2ccc(c(c2oc1=O)C)O)C
InChI=1S/C17H22O3/c1-4-5-6-7-8-14-11(2)13-9-10-15(18)12(3)16(13)20-17(14)19/h9-10,18H,4-8H2,1-3H3
VAJZFNWVKFYNAI-UHFFFAOYSA-N
CSID:4611121, http://www.chemspider.com/Chemical-Structure.4611121.html (accessed 05:19, Apr 24, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.80 (Adapted Stein & Brown method) Melting Pt (deg C): 160.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-008 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 2.729 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.236E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -6.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0700 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0129 (weeks ) Biowin4 (Primary Survey Model) : 3.9211 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6097 Biowin6 (MITI Non-Linear Model): 0.5680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1791 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.47E-005 Pa (4.1E-007 mm Hg) Log Koa (Koawin est ): 11.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0549 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.814 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2293 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.506 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.492E+004 Log Koc: 4.397 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 = 3.250 (BCF = 1779) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 8.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+005 hours (5001 days) Half-Life from Model Lake : 1.309E+006 hours (5.456E+004 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.0209 0.281 1000 Water 16.6 360 1000 Soil 58.4 720 1000 Sediment 25 3.24e+003 0 Persistence Time: 616 hr
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