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Ethyl 2-[3-(hexyloxy)-2-hydroxypropoxy]benzoate
CCCCCCOCC(COc1ccccc1C(=O)OCC)O
InChI=1S/C18H28O5/c1-3-5-6-9-12-21-13-15(19)14-23-17-11-8-7-10-16(17)18(20)22-4-2/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3
DRTODOJMOBSZCA-UHFFFAOYSA-N
CSID:2287638, http://www.chemspider.com/Chemical-Structure.2287638.html (accessed 16:15, Apr 29, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.73 (Adapted Stein & Brown method) Melting Pt (deg C): 147.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-009 (Modified Grain method) Subcooled liquid VP: 1.03E-007 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): 27.37 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-012 atm-m3/mole Group Method: 6.14E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.233E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -9.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0140 (weeks ) Biowin4 (Primary Survey Model) : 4.0745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8269 Biowin6 (MITI Non-Linear Model): 0.8431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2449 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 12.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9507 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.41 Log Koc: 1.835 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.371 (BCF = 23.51) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 6.14E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.718E+008 hours (7.156E+006 days) Half-Life from Model Lake : 1.874E+009 hours (7.807E+007 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.00111 5.98 1000 Water 16.1 360 1000 Soil 83.1 720 1000 Sediment 0.761 3.24e+003 0 Persistence Time: 784 hr
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