- Double-bond stereo
(2E,6E)-8-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl acetate
C/C(=C\COC(=O)C)/CC/C=C(\C)/CO
InChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7,13H,4-5,8-9H2,1-3H3/b10-7+,11-6+
HZIJXISIZGWHAY-NXAIOARDSA-N
CSID:8551334, http://www.chemspider.com/Chemical-Structure.8551334.html (accessed 00:34, Apr 20, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.34 (Adapted Stein & Brown method) Melting Pt (deg C): 29.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-005 (Modified Grain method) Subcooled liquid VP: 7.89E-005 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): 328.4 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1523.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-008 atm-m3/mole Group Method: 1.14E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.150E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -5.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9794 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0302 (weeks ) Biowin4 (Primary Survey Model) : 3.8999 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7967 Biowin6 (MITI Non-Linear Model): 0.8430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8589 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0105 Pa (7.89E-005 mm Hg) Log Koa (Koawin est ): 8.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000285 Octanol/air (Koa) model: 6.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0223 Octanol/air (Koa) model: 0.00553 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.3152 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 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): 0.0163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.32 Log Koc: 1.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.618 (BCF = 41.51) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.483E+004 hours (3118 days) Half-Life from Model Lake : 8.165E+005 hours (3.402E+004 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0241 0.261 1000 Water 24.5 360 1000 Soil 75.1 720 1000 Sediment 0.417 3.24e+003 0 Persistence Time: 480 hr
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