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- 1 of 1 defined stereocentres
(3R)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
O[C@@](\C=C)(CCC=C(CC/C=C(\C)C)C)C
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/t15-/m0/s1
FQTLCLSUCSAZDY-HNNXBMFYSA-N
CSID:5367488, http://www.chemspider.com/Chemical-Structure.5367488.html (accessed 06:25, Jun 13, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.92 (Adapted Stein & Brown method) Melting Pt (deg C): 20.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000592 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 122 @ 3 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.532 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4577 Biowin2 (Non-Linear Model) : 0.1333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 3.3735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3484 Biowin6 (MITI Non-Linear Model): 0.1741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0801 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): 0.0828 Pa (0.000621 mm Hg) Log Koa (Koawin est ): 7.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-005 Octanol/air (Koa) model: 1.59E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00131 Mackay model : 0.00289 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.9768 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1056 Log Koc: 3.023 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 = 3.672 (BCF = 4700) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.345 hours Half-Life from Model Lake : 194.3 hours (8.094 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.14 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00828 0.253 1000 Water 5.26 900 1000 Soil 48 1.8e+003 1000 Sediment 46.8 8.1e+003 0 Persistence Time: 1.8e+003 hr
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