- Double-bond stereo
- 1 of 1 defined stereocentres
(2S,5E)-2,6,10-Trimethyl-5,9-undecadien-1-ol
OC[C@H](CC/C=C(/CC\C=C(/C)C)C)C
InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9+/t14-/m0/s1
SVHDKVPXRARVAO-SSUFTNFISA-N
CSID:5384730, http://www.chemspider.com/Chemical-Structure.5384730.html (accessed 11:01, Oct 3, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.85 (Adapted Stein & Brown method) Melting Pt (deg C): 20.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000176 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.306 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-004 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.474E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -2.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8061 Biowin2 (Non-Linear Model) : 0.7576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8943 (weeks ) Biowin4 (Primary Survey Model) : 3.6737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4579 Biowin6 (MITI Non-Linear Model): 0.4108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4676 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): 0.0235 Pa (0.000176 mm Hg) Log Koa (Koawin est ): 7.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000128 Octanol/air (Koa) model: 7.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0046 Mackay model : 0.0101 Octanol/air (Koa) model: 0.000601 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.3307 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 719.3 Log Koc: 2.857 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 = 3.428 (BCF = 2679) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.12 hours Half-Life from Model Lake : 188.4 hours (7.849 days) Removal In Wastewater Treatment: Total removal: 86.45 percent Total biodegradation: 0.72 percent Total sludge adsorption: 85.00 percent Total to Air: 0.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0249 0.26 1000 Water 12.5 360 1000 Soil 57.3 720 1000 Sediment 30.2 3.24e+003 0 Persistence Time: 604 hr
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