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1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanepentayl
[CH]1[CH][CH][C]([CH]1)C=CC(=O)O
InChI=1S/C8H7O2/c9-8(10)6-5-7-3-1-2-4-7/h1-6H,(H,9,10)
MWNYSMPTRNOWDJ-UHFFFAOYSA-N
CSID:8597946, http://www.chemspider.com/Chemical-Structure.8597946.html (accessed 04:07, Apr 27, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.60 (Adapted Stein & Brown method) Melting Pt (deg C): 54.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0101 (Modified Grain method) Subcooled liquid VP: 0.0189 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): 1172 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1903.2 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 : 6.20E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.590E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -4.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7535 Biowin2 (Non-Linear Model) : 0.8404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5800 Biowin6 (MITI Non-Linear Model): 0.6194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4352 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): 2.52 Pa (0.0189 mm Hg) Log Koa (Koawin est ): 7.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E-006 Octanol/air (Koa) model: 4.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.3E-005 Mackay model : 9.52E-005 Octanol/air (Koa) model: 0.00033 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7558 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.4158 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.18 Log Koc: 1.418 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: 2.63 (estimated) Volatilization from Water: Henry LC: 6.2E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1119 hours (46.64 days) Half-Life from Model Lake : 1.231E+004 hours (512.9 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 8.26 1000 Water 28.2 208 1000 Soil 70.4 416 1000 Sediment 0.2 1.87e+003 0 Persistence Time: 284 hr
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