3,7-Dimethyl-2,6-octadien-1-yl butyrate
CCCC(=O)OCC=C(C)CCC=C(C)C
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3
ZSBOMYJPSRFZAL-UHFFFAOYSA-N
CSID:7508, http://www.chemspider.com/Chemical-Structure.7508.html (accessed 05:12, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.25 (Adapted Stein & Brown method) Melting Pt (deg C): 14.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00498 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7127 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-003 atm-m3/mole Group Method: 7.22E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.063E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -0.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8149 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8436 (weeks ) Biowin4 (Primary Survey Model) : 3.7530 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6495 Biowin6 (MITI Non-Linear Model): 0.6851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6726 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): 0.664 Pa (0.00498 mm Hg) Log Koa (Koawin est ): 6.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E-006 Octanol/air (Koa) model: 4.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.000361 Octanol/air (Koa) model: 3.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.6723 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 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): 0.000262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2154 Log Koc: 3.333 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 = 3.502 (BCF = 3179) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.743 hours Half-Life from Model Lake : 155.5 hours (6.48 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.72 percent Total sludge adsorption: 85.61 percent Total to Air: 1.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0272 0.261 1000 Water 10.7 360 1000 Soil 57.7 720 1000 Sediment 31.5 3.24e+003 0 Persistence Time: 600 hr
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