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- Double-bond stereo
(1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol
CC1=C(C(CCC1)(C)C)/C=C/C(C)(C=C)O
InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3/b11-9+
PZGYHDPZANRCSM-PKNBQFBNSA-N
CSID:4941456, http://www.chemspider.com/Chemical-Structure.4941456.html (accessed 01:45, Apr 27, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.65 (Adapted Stein & Brown method) Melting Pt (deg C): 71.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000203 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): 2.437 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.801 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 : 4.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.757E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -2.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2748 Biowin2 (Non-Linear Model) : 0.0275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2880 (weeks-months) Biowin4 (Primary Survey Model) : 3.2229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2836 Biowin6 (MITI Non-Linear Model): 0.1083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8783 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): 0.0271 Pa (0.000203 mm Hg) Log Koa (Koawin est ): 8.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 4.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00399 Mackay model : 0.00879 Octanol/air (Koa) model: 0.00329 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.4023 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.428 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 467.8 Log Koc: 2.670 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 = 3.500 (BCF = 3162) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 4.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 22.71 hours Half-Life from Model Lake : 372.2 hours (15.51 days) Removal In Wastewater Treatment: Total removal: 87.66 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.76 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00906 0.291 1000 Water 7.26 900 1000 Soil 50.6 1.8e+003 1000 Sediment 42.2 8.1e+003 0 Persistence Time: 1.71e+003 hr
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