- Double-bond stereo
(2E)-3,7-Dimethyl-2,6-octadien-1-yl hexanoate
CCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
ARVSCQUZFFSNKF-NTCAYCPXSA-N
CSID:4517924, http://www.chemspider.com/Chemical-Structure.4517924.html (accessed 08:40, Apr 19, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.93 (Adapted Stein & Brown method) Melting Pt (deg C): 12.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00103 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.07261 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-003 atm-m3/mole Group Method: 1.44E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.711E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -0.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9100 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0799 (weeks ) Biowin4 (Primary Survey Model) : 3.9816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6649 Biowin6 (MITI Non-Linear Model): 0.6956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4068 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): 0.137 Pa (0.00103 mm Hg) Log Koa (Koawin est ): 6.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-005 Octanol/air (Koa) model: 2.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000788 Mackay model : 0.00174 Octanol/air (Koa) model: 0.000176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.4984 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 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): 0.00127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7326 Log Koc: 3.865 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec Kb Half-Life at pH 8: 44.625 days Kb Half-Life at pH 7: 1.222 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.259 (BCF = 1.814e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.267 hours Half-Life from Model Lake : 157.9 hours (6.581 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.23 percent Total to Air: 0.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0138 0.261 1000 Water 5.14 360 1000 Soil 34.3 720 1000 Sediment 60.5 3.24e+003 0 Persistence Time: 1.01e+003 hr
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