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3-Isopropenyl-6-oxoheptanoic acid
CC(=C)C(CCC(=O)C)CC(=O)O
InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)
NJOIWWRMLFSDTM-UHFFFAOYSA-N
CSID:3686424, http://www.chemspider.com/Chemical-Structure.3686424.html (accessed 04:15, Apr 24, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.28 (Adapted Stein & Brown method) Melting Pt (deg C): 75.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000885 (Modified Grain method) Subcooled liquid VP: 0.00264 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): 3694 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13380 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 : 1.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.808E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -7.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7394 Biowin2 (Non-Linear Model) : 0.6417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1342 (weeks ) Biowin4 (Primary Survey Model) : 3.9453 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5737 Biowin6 (MITI Non-Linear Model): 0.6129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2369 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): 0.352 Pa (0.00264 mm Hg) Log Koa (Koawin est ): 8.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E-006 Octanol/air (Koa) model: 0.000219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000308 Mackay model : 0.000681 Octanol/air (Koa) model: 0.0172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.2967 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.094 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000495 (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: 1.81 (estimated) Volatilization from Water: Henry LC: 1.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.49E+005 hours (1.871E+004 days) Half-Life from Model Lake : 4.898E+006 hours (2.041E+005 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0322 3.54 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0757 3.24e+003 0 Persistence Time: 652 hr
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