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(5-Hydroxy-6-methyl-3,4-pyridinediyl)bis(methylene) dioctanoate
CCCCCCCC(=O)OCc1cnc(c(c1COC(=O)CCCCCCC)O)C
InChI=1S/C24H39NO5/c1-4-6-8-10-12-14-22(26)29-17-20-16-25-19(3)24(28)21(20)18-30-23(27)15-13-11-9-7-5-2/h16,28H,4-15,17-18H2,1-3H3
PAUSGZCRNOTKPK-UHFFFAOYSA-N
CSID:75636, http://www.chemspider.com/Chemical-Structure.75636.html (accessed 09:54, May 13, 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) = 6.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.81 (Adapted Stein & Brown method) Melting Pt (deg C): 189.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-010 (Modified Grain method) Subcooled liquid VP: 1.05E-008 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): 0.002658 log Kow used: 6.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-013 atm-m3/mole Group Method: 5.11E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.94 (KowWin est) Log Kaw used: -11.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1280 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9120 (weeks ) Biowin4 (Primary Survey Model) : 4.1880 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7082 Biowin6 (MITI Non-Linear Model): 0.6563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9370 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): 1.4E-006 Pa (1.05E-008 mm Hg) Log Koa (Koawin est ): 18.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14 Octanol/air (Koa) model: 3.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3830 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.128E+005 Log Koc: 5.710 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.197E-001 L/mol-sec Kb Half-Life at pH 8: 19.114 days Kb Half-Life at pH 7: 191.140 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.144 (BCF = 1394) log Kow used: 6.94 (estimated) Volatilization from Water: Henry LC: 5.11E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.353E+011 hours (9.802E+009 days) Half-Life from Model Lake : 2.566E+012 hours (1.069E+011 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 4.75e-006 6.2 1000 Water 3.53 360 1000 Soil 41.6 720 1000 Sediment 54.9 3.24e+003 0 Persistence Time: 1.58e+003 hr
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