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10,12-Heptacosadiynoic acid
CCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-14,19-26H2,1H3,(H,28,29)
DWPBEQMBEZDLDV-UHFFFAOYSA-N
CSID:11387836, http://www.chemspider.com/Chemical-Structure.11387836.html (accessed 14:47, 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) = 11.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.29 (Adapted Stein & Brown method) Melting Pt (deg C): 214.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-010 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 1.18e-006 log Kow used: 11.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4552e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.878E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.47 (KowWin est) Log Kaw used: -3.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7370 Biowin2 (Non-Linear Model) : 0.4446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9723 (weeks ) Biowin4 (Primary Survey Model) : 3.9214 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7335 Biowin6 (MITI Non-Linear Model): 0.7455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1713 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): 3.03E-006 Pa (2.27E-008 mm Hg) Log Koa (Koawin est ): 14.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.991 Octanol/air (Koa) model: 96.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2172 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.294 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.883E+006 Log Koc: 6.460 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: 11.47 (estimated) Volatilization from Water: Henry LC: 1.84E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.9 hours (2.746 days) Half-Life from Model Lake : 887.2 hours (36.96 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0849 2.59 1000 Water 3.67 360 1000 Soil 29.4 720 1000 Sediment 66.8 3.24e+003 0 Persistence Time: 1.28e+003 hr
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