- Double-bond stereo
(6E)-3,7,11-Trimethyl-6,10-dodecadien-1-ol
CC(CC/C=C(\C)/CCC=C(C)C)CCO
InChI=1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
OOOOFOPLSIWRAR-NTEUORMPSA-N
CSID:4444050, http://www.chemspider.com/Chemical-Structure.4444050.html (accessed 06:46, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.34 (Adapted Stein & Brown method) Melting Pt (deg C): 5.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.061 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-004 atm-m3/mole Group Method: 3.30E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.931E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -2.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7994 Biowin2 (Non-Linear Model) : 0.7191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8633 (weeks ) Biowin4 (Primary Survey Model) : 3.6534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.4168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4936 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): 0.00925 Pa (6.94E-005 mm Hg) Log Koa (Koawin est ): 7.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000324 Octanol/air (Koa) model: 1.75E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0253 Octanol/air (Koa) model: 0.0014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.7437 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.684 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): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1327 Log Koc: 3.123 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 = 3.806 (BCF = 6398) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 0.000243 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.138 hours Half-Life from Model Lake : 181.7 hours (7.569 days) Removal In Wastewater Treatment: Total removal: 91.46 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0183 0.259 1000 Water 8.22 360 1000 Soil 43.8 720 1000 Sediment 47.9 3.24e+003 0 Persistence Time: 790 hr
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