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- Double-bond stereo
(4E,8E)-5,9,13-Trimethyl-4,8,12-tetradecatrien-1-ol
CC(=CCC/C(=C/CC/C(=C/CCCO)/C)/C)C
InChI=1S/C17H30O/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18/h9-10,13,18H,5-8,11-12,14H2,1-4H3/b16-10+,17-13+
XEFQCLXNSJBVNZ-QKXOVSGLSA-N
CSID:4515296, http://www.chemspider.com/Chemical-Structure.4515296.html (accessed 16:24, Apr 23, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.22 (Adapted Stein & Brown method) Melting Pt (deg C): 24.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-006 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1312 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-004 atm-m3/mole Group Method: 1.51E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.919E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -1.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7871 Biowin2 (Non-Linear Model) : 0.6389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8057 (weeks ) Biowin4 (Primary Survey Model) : 3.6159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4944 Biowin6 (MITI Non-Linear Model): 0.3705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6119 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): 0.00102 Pa (7.64E-006 mm Hg) Log Koa (Koawin est ): 8.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00295 Octanol/air (Koa) model: 7.59E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0961 Mackay model : 0.191 Octanol/air (Koa) model: 0.00603 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.5620 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.255 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4513 Log Koc: 3.654 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 = 2.997 (BCF = 992.3) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 0.000445 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.697 hours Half-Life from Model Lake : 173 hours (7.209 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.00782 0.174 1000 Water 4.49 360 1000 Soil 30.9 720 1000 Sediment 64.6 3.24e+003 0 Persistence Time: 1.12e+003 hr
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