6-Pentyl-6-undecanol
CCCCCC(CCCCC)(CCCCC)O
InChI=1S/C16H34O/c1-4-7-10-13-16(17,14-11-8-5-2)15-12-9-6-3/h17H,4-15H2,1-3H3
CMJCZYGIOHQGMV-UHFFFAOYSA-N
CSID:190811, http://www.chemspider.com/Chemical-Structure.190811.html (accessed 12:32, Mar 28, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.70 (Adapted Stein & Brown method) Melting Pt (deg C): 62.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-005 (Modified Grain method) Subcooled liquid VP: 8.77E-005 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): 0.186 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-004 atm-m3/mole Group Method: 6.58E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.672E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -1.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7735 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3463 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6527 Biowin6 (MITI Non-Linear Model): 0.7572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3782 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): 0.0117 Pa (8.77E-005 mm Hg) Log Koa (Koawin est ): 8.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000257 Octanol/air (Koa) model: 8.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00918 Mackay model : 0.0201 Octanol/air (Koa) model: 0.00666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6631 E-12 cm3/molecule-sec Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2849 Log Koc: 3.455 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 = 2.900 (BCF = 793.9) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 0.000299 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.638 hours Half-Life from Model Lake : 181.2 hours (7.548 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.732 10 1000 Water 7.06 208 1000 Soil 33.6 416 1000 Sediment 58.6 1.87e+003 0 Persistence Time: 597 hr
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