- Charge
2-Hydroxydocosanoate
CCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O
InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1
RPGJJWLCCOPDAZ-UHFFFAOYSA-M
CSID:15815183, http://www.chemspider.com/Chemical-Structure.15815183.html (accessed 19:20, Dec 4, 2023)
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) = 8.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.17 (Adapted Stein & Brown method) Melting Pt (deg C): 178.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-011 (Modified Grain method) Subcooled liquid VP: 2.81E-009 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): 0.001749 log Kow used: 8.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033904 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 : 2.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.905E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.68 (KowWin est) Log Kaw used: -2.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9176 Biowin2 (Non-Linear Model) : 0.8249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2341 (weeks ) Biowin4 (Primary Survey Model) : 4.1173 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8822 Biowin6 (MITI Non-Linear Model): 0.9206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0863 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): 3.75E-007 Pa (2.81E-009 mm Hg) Log Koa (Koawin est ): 11.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01 Octanol/air (Koa) model: 0.116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6747 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6755 Log Koc: 3.830 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: 8.68 (estimated) Volatilization from Water: Henry LC: 2.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 46.69 hours (1.945 days) Half-Life from Model Lake : 667.7 hours (27.82 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.191 7.62 1000 Water 3.57 360 1000 Soil 31.4 720 1000 Sediment 64.9 3.24e+003 0 Persistence Time: 1.33e+003 hr
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