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Diethyl 2,3-diisopropylsuccinate
O=C(OCC)C(C(C(=O)OCC)C(C)C)C(C)C
InChI=1S/C14H26O4/c1-7-17-13(15)11(9(3)4)12(10(5)6)14(16)18-8-2/h9-12H,7-8H2,1-6H3
WGFNXLQURMLAGC-UHFFFAOYSA-N
CSID:7992346, http://www.chemspider.com/Chemical-Structure.7992346.html (accessed 01:20, Apr 26, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.69 (Adapted Stein & Brown method) Melting Pt (deg C): -47.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0212 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.543 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-006 atm-m3/mole Group Method: 3.22E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.554E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -3.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9729 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9086 (weeks ) Biowin4 (Primary Survey Model) : 3.9329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5296 Biowin6 (MITI Non-Linear Model): 0.6309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0909 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): 2.79 Pa (0.0209 mm Hg) Log Koa (Koawin est ): 7.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-006 Octanol/air (Koa) model: 1.23E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-005 Mackay model : 8.61E-005 Octanol/air (Koa) model: 0.000983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5846 E-12 cm3/molecule-sec Half-Life = 1.011 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 282.9 Log Koc: 2.452 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.943E-006 L/mol-sec Kb Half-Life at pH 8: 3695.405 years Kb Half-Life at pH 7: 3.695E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.410 (BCF = 257.3) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 3.22E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 293.9 hours (12.25 days) Half-Life from Model Lake : 3341 hours (139.2 days) Removal In Wastewater Treatment: Total removal: 32.02 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.57 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.73 24.3 1000 Water 23.2 360 1000 Soil 71.9 720 1000 Sediment 3.22 3.24e+003 0 Persistence Time: 490 hr
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