2-Hydroxy-1,3-propanediyl dibutanoate
CCCC(=O)OCC(COC(=O)CCC)O
InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
KBWFWZJNPVZRRG-UHFFFAOYSA-N
CSID:109566, http://www.chemspider.com/Chemical-Structure.109566.html (accessed 16:41, Mar 28, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.91 (Adapted Stein & Brown method) Melting Pt (deg C): -1.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000241 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7113 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (30 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9436 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-011 atm-m3/mole Group Method: 6.29E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.036E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -8.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1441 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1263 (weeks ) Biowin4 (Primary Survey Model) : 4.1000 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1164 Biowin6 (MITI Non-Linear Model): 0.9857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1435 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): 0.0321 Pa (0.000241 mm Hg) Log Koa (Koawin est ): 9.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E-005 Octanol/air (Koa) model: 0.0015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00336 Mackay model : 0.00741 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4333 E-12 cm3/molecule-sec Half-Life = 0.614 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.362 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.253E-001 L/mol-sec Kb Half-Life at pH 8: 64.011 days Kb Half-Life at pH 7: 1.753 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.318 (BCF = 2.079) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 6.29E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.419E+008 hours (5.911E+006 days) Half-Life from Model Lake : 1.548E+009 hours (6.448E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000136 14.7 1000 Water 31.4 360 1000 Soil 68.6 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 634 hr
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