5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)pentanoic acid
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CCCCC(=O)O
InChI=1S/C16H16O5/c1-9-10(5-2-3-8-13(18)19)16(21)14-11(15(9)20)6-4-7-12(14)17/h4,6-7,17H,2-3,5,8H2,1H3,(H,18,19)
QMRPDNQZHUUULQ-UHFFFAOYSA-N
CSID:8883813, http://www.chemspider.com/Chemical-Structure.8883813.html (accessed 02:36, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.59 (Adapted Stein & Brown method) Melting Pt (deg C): 203.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-008 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): 80.18 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 821.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.996E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8125 Biowin2 (Non-Linear Model) : 0.3919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9381 (weeks ) Biowin4 (Primary Survey Model) : 3.8126 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5580 Biowin6 (MITI Non-Linear Model): 0.3990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0579 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 16.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 3.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9131 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.022 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.4 Log Koc: 1.657 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.037E+010 hours (3.766E+009 days) Half-Life from Model Lake : 9.859E+011 hours (4.108E+010 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.77e-005 2.54 1000 Water 15.9 360 1000 Soil 82.9 720 1000 Sediment 1.26 3.24e+003 0 Persistence Time: 791 hr
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