12-(Benzyloxy)-12-oxododecanoic acid
c1ccc(cc1)COC(=O)CCCCCCCCCCC(=O)O
InChI=1S/C19H28O4/c20-18(21)14-10-5-3-1-2-4-6-11-15-19(22)23-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H,20,21)
ZDTVBXVYNIHVNR-UHFFFAOYSA-N
CSID:14151910, http://www.chemspider.com/Chemical-Structure.14151910.html (accessed 22:14, Apr 19, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.35 (Adapted Stein & Brown method) Melting Pt (deg C): 163.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-008 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.2813 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-009 atm-m3/mole Group Method: 3.30E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.685E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9700 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0179 (weeks ) Biowin4 (Primary Survey Model) : 4.0049 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7633 Biowin6 (MITI Non-Linear Model): 0.8358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1883 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 13.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3816 E-12 cm3/molecule-sec Half-Life = 0.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3226 Log Koc: 3.509 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.539E-002 L/mol-sec Kb Half-Life at pH 8: 84.097 days Kb Half-Life at pH 7: 2.302 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 3.3E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.176E+007 hours (1.323E+006 days) Half-Life from Model Lake : 3.465E+008 hours (1.444E+007 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.000695 13.2 1000 Water 7.46 360 1000 Soil 54.9 720 1000 Sediment 37.6 3.24e+003 0 Persistence Time: 1.2e+003 hr
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