1-Docosanol
CCCCCCCCCCCCCCCCCCCCCCO
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
NOPFSRXAKWQILS-UHFFFAOYSA-N
CSID:12100, http://www.chemspider.com/Chemical-Structure.12100.html (accessed 20:16, Apr 19, 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) = 9.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.08 (Adapted Stein & Brown method) Melting Pt (deg C): 122.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-008 (Modified Grain method) MP (exp database): 72.5 deg C Subcooled liquid VP: 1.72E-007 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): 0.0001496 log Kow used: 9.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.832e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-003 atm-m3/mole Group Method: 4.88E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.761E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.68 (KowWin est) Log Kaw used: -1.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8592 Biowin2 (Non-Linear Model) : 0.7912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9357 (weeks ) Biowin4 (Primary Survey Model) : 3.7750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9398 Biowin6 (MITI Non-Linear Model): 0.9585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1173 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 10.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 0.0175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 0.584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3249 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+005 Log Koc: 5.173 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: 9.68 (estimated) Volatilization from Water: Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.489 hours Half-Life from Model Lake : 178.7 hours (7.446 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 0.221 7.94 1000 Water 3.61 360 1000 Soil 30.3 720 1000 Sediment 65.8 3.24e+003 0 Persistence Time: 1.3e+003 hr
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