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Ethyl 7-hydroxy-7-phenylheptanoate
CCOC(=O)CCCCCC(c1ccccc1)O
InChI=1S/C15H22O3/c1-2-18-15(17)12-8-4-7-11-14(16)13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,2,4,7-8,11-12H2,1H3
CBLRKMHGDTXYKT-UHFFFAOYSA-N
CSID:13922971, http://www.chemspider.com/Chemical-Structure.13922971.html (accessed 22:37, Jun 5, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.81 (Adapted Stein & Brown method) Melting Pt (deg C): 95.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) Subcooled liquid VP: 5.28E-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): 79.85 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.538E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -6.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0894 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9681 (weeks ) Biowin4 (Primary Survey Model) : 3.8499 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8005 Biowin6 (MITI Non-Linear Model): 0.9010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9912 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): 0.000704 Pa (5.28E-006 mm Hg) Log Koa (Koawin est ): 10.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00426 Octanol/air (Koa) model: 0.00656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7876 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 275.8 Log Koc: 2.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.337 (BCF = 21.71) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 2.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+005 hours (1.364E+004 days) Half-Life from Model Lake : 3.571E+006 hours (1.488E+005 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0538 12.3 1000 Water 16.6 360 1000 Soil 82.7 720 1000 Sediment 0.72 3.24e+003 0 Persistence Time: 759 hr
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