10,13-Dimethyl-11-docosyne-10,13-diol
CCCCCCCCCC(C)(C#CC(C)(CCCCCCCCC)O)O
InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3
SVJREAUWQPERAY-UHFFFAOYSA-N
CSID:191964, http://www.chemspider.com/Chemical-Structure.191964.html (accessed 04:47, Apr 20, 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) = 8.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.62 (Adapted Stein & Brown method) Melting Pt (deg C): 176.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 6.74E-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): 0.0001948 log Kow used: 8.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.532E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.67 (KowWin est) Log Kaw used: -3.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4220 Biowin2 (Non-Linear Model) : 0.1238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5614 (weeks-months) Biowin4 (Primary Survey Model) : 3.5500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5489 Biowin6 (MITI Non-Linear Model): 0.4229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3703 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): 8.99E-007 Pa (6.74E-009 mm Hg) Log Koa (Koawin est ): 12.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34 Octanol/air (Koa) model: 0.675 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6334 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+004 Log Koc: 4.140 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 = 1.026 (BCF = 10.62) log Kow used: 8.67 (estimated) Volatilization from Water: Henry LC: 4.16E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 271.4 hours (11.31 days) Half-Life from Model Lake : 3122 hours (130.1 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 0.0532 4.53 1000 Water 1.85 900 1000 Soil 30.3 1.8e+003 1000 Sediment 67.8 8.1e+003 0 Persistence Time: 3.25e+003 hr
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