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7-{2-[(1E)-3-Hydroxy-4-phenoxy-1-buten-1-yl]-3-methyl-5-oxocyclopentyl}-2-methyl-4,5-heptadienoate
CC1CC(=O)C(C1/C=C/C(COc2ccccc2)O)CC=C=CCC(C)C(=O)[O-]
InChI=1S/C24H30O5/c1-17(24(27)28)9-5-3-8-12-22-21(18(2)15-23(22)26)14-13-19(25)16-29-20-10-6-4-7-11-20/h4-8,10-11,13-14,17-19,21-22,25H,9,12,15-16H2,1-2H3,(H,27,28)/p-1/b14-13+
VXUDFBGZLUPBJU-BUHFOSPRSA-M
CSID:20144018, http://www.chemspider.com/Chemical-Structure.20144018.html (accessed 13:12, Jun 3, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.15 (Adapted Stein & Brown method) Melting Pt (deg C): 232.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-014 (Modified Grain method) Subcooled liquid VP: 9.44E-012 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): 2.666 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -13.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0561 Biowin2 (Non-Linear Model) : 0.9373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7845 (weeks ) Biowin4 (Primary Survey Model) : 3.8476 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3525 Biowin6 (MITI Non-Linear Model): 0.0477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0259 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.26E-009 Pa (9.44E-012 mm Hg) Log Koa (Koawin est ): 18.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+003 Octanol/air (Koa) model: 3.39E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.7113 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 179.3113 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.633750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.633751 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.017 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.333 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 377.1 Log Koc: 2.576 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: 4.65 (estimated) Volatilization from Water: Henry LC: 7.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.478E+012 hours (6.157E+010 days) Half-Life from Model Lake : 1.612E+013 hours (6.716E+011 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.00181 0.859 1000 Water 14.5 360 1000 Soil 77.8 720 1000 Sediment 7.7 3.24e+003 0 Persistence Time: 830 hr
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