3,5-Dibutyl-4-hydroxy-6-(6-oxo-5-undecanyl)-2H-pyran-2-one
CCCCCC(=O)C(CCCC)c1c(c(c(c(=O)o1)CCCC)O)CCCC
InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3
SNSPVFCYLPZTRZ-UHFFFAOYSA-N
CSID:10235998, http://www.chemspider.com/Chemical-Structure.10235998.html (accessed 04:55, Mar 29, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.99 (Adapted Stein & Brown method) Melting Pt (deg C): 213.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 3.2E-011 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): 0.01577 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.038E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -6.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3341 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8027 (days ) Biowin4 (Primary Survey Model) : 4.6938 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7602 Biowin6 (MITI Non-Linear Model): 0.7383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6684 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): 4.27E-009 Pa (3.2E-011 mm Hg) Log Koa (Koawin est ): 12.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 703 Octanol/air (Koa) model: 0.875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.4663 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.870 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5382 Log Koc: 3.731 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 = 2.609 (BCF = 406.8) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.509E+004 hours (3962 days) Half-Life from Model Lake : 1.037E+006 hours (4.323E+004 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0491 0.115 1000 Water 18.7 55.9 1000 Soil 48.1 112 1000 Sediment 33.1 503 0 Persistence Time: 112 hr
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