(7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid
CC1(CCC(=O)C2=C1C(=O)C(C2)CC(=O)O)C
InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16)
UDGQJBVBTOPBIQ-UHFFFAOYSA-N
CSID:536085, http://www.chemspider.com/Chemical-Structure.536085.html (accessed 20:18, Apr 17, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.04 (Adapted Stein & Brown method) Melting Pt (deg C): 158.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-007 (Modified Grain method) Subcooled liquid VP: 1.45E-005 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): 1047 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1039.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -11.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5375 Biowin2 (Non-Linear Model) : 0.0885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7846 (weeks ) Biowin4 (Primary Survey Model) : 3.6945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6154 Biowin6 (MITI Non-Linear Model): 0.4884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5489 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): 0.00193 Pa (1.45E-005 mm Hg) Log Koa (Koawin est ): 13.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00155 Octanol/air (Koa) model: 6.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0531 Mackay model : 0.11 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6648 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.288 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.14 (estimated) Volatilization from Water: Henry LC: 1.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+009 hours (3.074E+008 days) Half-Life from Model Lake : 8.047E+010 hours (3.353E+009 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.46e-006 2.15 1000 Water 21.4 360 1000 Soil 78.6 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 724 hr
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