Try beta.chemspider
10,12-Docosadiynedioic acid
C(CCCCC(=O)O)CCCC#CC#CCCCCCCCCC(=O)O
InChI=1S/C22H34O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h5-20H2,(H,23,24)(H,25,26)
XCUAGNLOPZWTEH-UHFFFAOYSA-N
CSID:473642, http://www.chemspider.com/Chemical-Structure.473642.html (accessed 04:21, Apr 26, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.10 (Adapted Stein & Brown method) Melting Pt (deg C): 220.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-008 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): 0.009392 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020098 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 : 2.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.479E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -8.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7203 Biowin2 (Non-Linear Model) : 0.2988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1273 (weeks ) Biowin4 (Primary Survey Model) : 4.0959 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7866 Biowin6 (MITI Non-Linear Model): 0.7688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6255 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 16.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 3.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.2174 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.851E+005 Log Koc: 5.586 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 = 1.000 (BCF = 10) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 2.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.477E+007 hours (1.865E+006 days) Half-Life from Model Lake : 4.884E+008 hours (2.035E+007 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.02 2.78 1000 Water 3.48 360 1000 Soil 38.6 720 1000 Sediment 57.9 3.24e+003 0 Persistence Time: 1.51e+003 hr
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