Butyl 3-butoxypropanoate
CCCCOCCC(=O)OCCCC
InChI=1S/C11H22O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h3-10H2,1-2H3
BMOACRKLCOIODC-UHFFFAOYSA-N
CSID:308552, http://www.chemspider.com/Chemical-Structure.308552.html (accessed 18:52, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.41 (Adapted Stein & Brown method) Melting Pt (deg C): 18.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 106.8 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 800 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 292.99 mg/L Wat Sol (Exper. database match) = 800.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-005 atm-m3/mole Group Method: 1.90E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.377E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -3.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6949 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4803 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3132 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8517 Biowin6 (MITI Non-Linear Model): 0.9241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1640 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): 3.85 Pa (0.0289 mm Hg) Log Koa (Koawin est ): 6.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E-007 Octanol/air (Koa) model: 4.52E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.81E-005 Mackay model : 6.23E-005 Octanol/air (Koa) model: 3.61E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.9332 E-12 cm3/molecule-sec Half-Life = 0.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.8 Log Koc: 1.670 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.621E-002 L/mol-sec Kb Half-Life at pH 8: 121.166 days Kb Half-Life at pH 7: 3.317 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.645 (BCF = 44.14) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.9E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 439.7 hours (18.32 days) Half-Life from Model Lake : 4916 hours (204.9 days) Removal In Wastewater Treatment: Total removal: 6.24 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 10.3 1000 Water 27.6 208 1000 Soil 70.6 416 1000 Sediment 0.378 1.87e+003 0 Persistence Time: 284 hr
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