3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate
CC(C)C(=O)OCCC(C)CCC=C(C)C
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
ZGPPERKMXSGYRK-UHFFFAOYSA-N
CSID:54946, http://www.chemspider.com/Chemical-Structure.54946.html (accessed 08:54, Apr 18, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.03 (Adapted Stein & Brown method) Melting Pt (deg C): 3.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0143 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6792 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-003 atm-m3/mole Group Method: 2.13E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.271E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -0.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8140 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8391 (weeks ) Biowin4 (Primary Survey Model) : 3.7501 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4870 Biowin6 (MITI Non-Linear Model): 0.5203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3088 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): 1.91 Pa (0.0143 mm Hg) Log Koa (Koawin est ): 6.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-006 Octanol/air (Koa) model: 4.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.68E-005 Mackay model : 0.000126 Octanol/air (Koa) model: 3.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.0233 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.323 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1843 Log Koc: 3.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.511 (BCF = 3247) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 0.00213 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.949 hours Half-Life from Model Lake : 147.4 hours (6.142 days) Removal In Wastewater Treatment: Total removal: 89.19 percent Total biodegradation: 0.68 percent Total sludge adsorption: 83.67 percent Total to Air: 4.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0562 0.515 1000 Water 10.3 360 1000 Soil 58.7 720 1000 Sediment 30.9 3.24e+003 0 Persistence Time: 588 hr
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