decyl 3-decoxypropanoate
CCCCCCCCCCOCCC(=O)OCCCCCCCCCC
InChI=1S/C23H46O3/c1-3-5-7-9-11-13-15-17-20-25-22-19-23(24)26-21-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
DLEARKZRTOOPNN-UHFFFAOYSA-N
CSID:220669, http://www.chemspider.com/Chemical-Structure.220669.html (accessed 16:50, Apr 18, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.46 (Adapted Stein & Brown method) Melting Pt (deg C): 132.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-007 (Modified Grain method) Subcooled liquid VP: 5.47E-006 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): 0.000108 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-004 atm-m3/mole Group Method: 1.20E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.073E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -1.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6148 Biowin2 (Non-Linear Model) : 0.8893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1084 (weeks ) Biowin4 (Primary Survey Model) : 4.0704 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9439 Biowin6 (MITI Non-Linear Model): 0.9424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4759 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): 0.000729 Pa (5.47E-006 mm Hg) Log Koa (Koawin est ): 10.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00411 Octanol/air (Koa) model: 0.0117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.248 Octanol/air (Koa) model: 0.483 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8898 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.252E+004 Log Koc: 4.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.949E-002 L/mol-sec Kb Half-Life at pH 8: 272.008 days Kb Half-Life at pH 7: 7.447 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.654 (BCF = 4.511) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.36 hours Half-Life from Model Lake : 285.3 hours (11.89 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.208 6.13 1000 Water 3.72 360 1000 Soil 28.4 720 1000 Sediment 67.6 3.24e+003 0 Persistence Time: 1.26e+003 hr
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