- Double-bond stereo
(1E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-ol
CCC(/C=C/C1=C(CCCC1(C)C)C)O
InChI=1S/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,12,15H,5-7,10H2,1-4H3/b9-8+
DZSNHSUUMHDJRJ-CMDGGOBGSA-N
CSID:4942001, http://www.chemspider.com/Chemical-Structure.4942001.html (accessed 12:08, Mar 29, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.72 (Adapted Stein & Brown method) Melting Pt (deg C): 64.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000215 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): 5.256 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.71 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 : 4.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.762E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -2.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6232 Biowin2 (Non-Linear Model) : 0.3647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6866 (weeks-months) Biowin4 (Primary Survey Model) : 3.5232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3930 Biowin6 (MITI Non-Linear Model): 0.2866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3306 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): 0.0287 Pa (0.000215 mm Hg) Log Koa (Koawin est ): 7.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00377 Mackay model : 0.0083 Octanol/air (Koa) model: 0.00159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.2533 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.080 Min Ozone Reaction: OVERALL Ozone Rate Constant = 410.670013 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 318.8 Log Koc: 2.503 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 = 3.256 (BCF = 1802) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 4.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.84 hours Half-Life from Model Lake : 359.3 hours (14.97 days) Removal In Wastewater Treatment: Total removal: 81.78 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.78 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0024 0.0625 1000 Water 9.63 900 1000 Soil 60.6 1.8e+003 1000 Sediment 29.7 8.1e+003 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight