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Ethyl 1,3-dihydroxy-2-naphthoate
CCOC(=O)c1c(cc2ccccc2c1O)O
InChI=1S/C13H12O4/c1-2-17-13(16)11-10(14)7-8-5-3-4-6-9(8)12(11)15/h3-7,14-15H,2H2,1H3
JNVQTZHEEIATCI-UHFFFAOYSA-N
CSID:218600, http://www.chemspider.com/Chemical-Structure.218600.html (accessed 04:27, May 15, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.05 (Adapted Stein & Brown method) Melting Pt (deg C): 150.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-008 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 65.19 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-008 atm-m3/mole Group Method: 2.56E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.363E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -5.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0428 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9389 (weeks ) Biowin4 (Primary Survey Model) : 3.8210 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5843 Biowin6 (MITI Non-Linear Model): 0.5729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6386 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): 0.000127 Pa (9.53E-007 mm Hg) Log Koa (Koawin est ): 9.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0236 Octanol/air (Koa) model: 0.00048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.46 Mackay model : 0.654 Octanol/air (Koa) model: 0.037 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6412 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4431 Log Koc: 3.646 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 = 2.219 (BCF = 165.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 7.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+004 hours (481.6 days) Half-Life from Model Lake : 1.262E+005 hours (5259 days) Removal In Wastewater Treatment: Total removal: 21.48 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.279 3.63 1000 Water 22.5 360 1000 Soil 75.4 720 1000 Sediment 1.82 3.24e+003 0 Persistence Time: 513 hr
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