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- Double-bond stereo
3-(1-Hydroxy-3,4-dioxo-3,4-dihydro-2-naphthalenyl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethyl-2,6-octadienoate
C/C=C(\C)/CC/C=C(\C)/C(=O)OCC(C)(C)CC1=C(c2ccccc2C(=O)C1=O)O
InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+
CEPGYONTKGWENW-QIGLBIQCSA-N
CSID:4976510, http://www.chemspider.com/Chemical-Structure.4976510.html (accessed 22:55, May 2, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.74 (Adapted Stein & Brown method) Melting Pt (deg C): 233.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-014 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.004297 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.154E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -11.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7011 Biowin2 (Non-Linear Model) : 0.6578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3800 (weeks-months) Biowin4 (Primary Survey Model) : 3.4604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3083 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0162 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): 9.73E-010 Pa (7.3E-012 mm Hg) Log Koa (Koawin est ): 18.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+003 Octanol/air (Koa) model: 4.63E+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 = 163.6532 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.043747 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.767 Min 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 : 751.8 Log Koc: 2.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.464E-004 L/mol-sec Kb Half-Life at pH 8: 33.978 years Kb Half-Life at pH 7: 339.775 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.518 (BCF = 3.299e+004) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 7.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+010 hours (6.337E+008 days) Half-Life from Model Lake : 1.659E+011 hours (6.913E+009 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.00486 0.337 1000 Water 2.27 900 1000 Soil 30.8 1.8e+003 1000 Sediment 67 8.1e+003 0 Persistence Time: 3.03e+003 hr
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