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- Double-bond stereo
(5E,7E)-3,8,12-Trimethyl-5,7,11-tridecatriene-3,4-diol
CCC(C)(C(/C=C/C=C(\C)/CCC=C(C)C)O)O
InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+
LYXITZQJPFABBF-ZZAMHKPASA-N
CSID:4942162, http://www.chemspider.com/Chemical-Structure.4942162.html (accessed 11:41, Apr 25, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.79 (Adapted Stein & Brown method) Melting Pt (deg C): 76.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-007 (Modified Grain method) Subcooled liquid VP: 2.91E-006 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): 1.337 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 220.24 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 : 5.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.370E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -3.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6022 Biowin2 (Non-Linear Model) : 0.2349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5892 (weeks-months) Biowin4 (Primary Survey Model) : 3.4596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3144 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1452 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): 0.000388 Pa (2.91E-006 mm Hg) Log Koa (Koawin est ): 8.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00773 Octanol/air (Koa) model: 0.000103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.218 Mackay model : 0.382 Octanol/air (Koa) model: 0.00816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.9209 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.849 Min Ozone Reaction: OVERALL Ozone Rate Constant = 143.000000 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.540 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.56 Log Koc: 1.994 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 = 3.118 (BCF = 1313) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 176.1 hours (7.339 days) Half-Life from Model Lake : 2055 hours (85.61 days) Removal In Wastewater Treatment: Total removal: 76.42 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.69 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00558 0.156 1000 Water 11.9 900 1000 Soil 63.1 1.8e+003 1000 Sediment 25 8.1e+003 0 Persistence Time: 1.37e+003 hr
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