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Dibutyl 2-hexyl-1,3-dioxolane-4,5-dicarboxylate
CCCCCCC1OC(C(O1)C(=O)OCCCC)C(=O)OCCCC
InChI=1S/C19H34O6/c1-4-7-10-11-12-15-24-16(18(20)22-13-8-5-2)17(25-15)19(21)23-14-9-6-3/h15-17H,4-14H2,1-3H3
YKLWNOFSYWLFML-UHFFFAOYSA-N
CSID:213933, http://www.chemspider.com/Chemical-Structure.213933.html (accessed 05:46, Jun 6, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.24 (Adapted Stein & Brown method) Melting Pt (deg C): 52.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.1228 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.033E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -5.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5558 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5651 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5762 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9182 Biowin6 (MITI Non-Linear Model): 0.7772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1224 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 10.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.00891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4680 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.86 Log Koc: 1.929 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.603E-001 L/mol-sec Kb Half-Life at pH 8: 30.814 days Kb Half-Life at pH 7: 308.143 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.494 (BCF = 311.8) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5836 hours (243.2 days) Half-Life from Model Lake : 6.383E+004 hours (2659 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.804 9.35 1000 Water 16.1 208 1000 Soil 54.2 416 1000 Sediment 28.8 1.87e+003 0 Persistence Time: 418 hr
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