7-(2-Oxocyclopentyl)heptanoic acid
C1CC(C(=O)C1)CCCCCCC(=O)O
InChI=1S/C12H20O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h10H,1-9H2,(H,14,15)
RPUNGFMSPXJEDK-UHFFFAOYSA-N
CSID:89372, http://www.chemspider.com/Chemical-Structure.89372.html (accessed 19:17, Dec 9, 2023)
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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.26 (Adapted Stein & Brown method) Melting Pt (deg C): 115.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000137 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): 410.7 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1176.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: 1.09E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.190E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7260 Biowin2 (Non-Linear Model) : 0.5459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0722 (weeks ) Biowin4 (Primary Survey Model) : 3.9048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7476 Biowin6 (MITI Non-Linear Model): 0.8209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4663 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): 0.0183 Pa (0.000137 mm Hg) Log Koa (Koawin est ): 9.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000164 Octanol/air (Koa) model: 0.0022 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0059 Mackay model : 0.013 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2094 E-12 cm3/molecule-sec Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.32 Log Koc: 1.452 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: 2.76 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.826E+006 hours (3.261E+005 days) Half-Life from Model Lake : 8.538E+007 hours (3.557E+006 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.00195 13.4 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.19 3.24e+003 0 Persistence Time: 765 hr
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