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4-(Pentadecyloxy)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CCCCCCCCCCCCCCCON1C(=O)C2C3C=CC(C2C1=O)O3
InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27-24-22(25)20-18-15-16-19(28-18)21(20)23(24)26/h15-16,18-21H,2-14,17H2,1H3
VXJMRTBXUCTOBF-UHFFFAOYSA-N
CSID:3349160, http://www.chemspider.com/Chemical-Structure.3349160.html (accessed 05:46, May 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.38 (Adapted Stein & Brown method) Melting Pt (deg C): 234.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-011 (Modified Grain method) Subcooled liquid VP: 1.8E-009 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): 0.1929 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -7.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3222 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6236 (weeks-months) Biowin4 (Primary Survey Model) : 3.5421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3031 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5561 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 12.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.4054 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.098E+005 Log Koc: 5.041 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 = 2.135 (BCF = 136.3) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 5.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.29E+006 hours (9.54E+004 days) Half-Life from Model Lake : 2.498E+007 hours (1.041E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0256 0.802 1000 Water 11.7 900 1000 Soil 62.6 1.8e+003 1000 Sediment 25.6 8.1e+003 0 Persistence Time: 1.43e+003 hr
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