Methyl 3,7-dimethyl-6-octenoate
CC(CCC=C(C)C)CC(=O)OC
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
CSID:55229, http://www.chemspider.com/Chemical-Structure.55229.html (accessed 17:31, Apr 16, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.01 (Adapted Stein & Brown method) Melting Pt (deg C): -18.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.56 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-003 atm-m3/mole Group Method: 5.11E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.906E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -1.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8340 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9321 (weeks ) Biowin4 (Primary Survey Model) : 3.8108 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6130 Biowin6 (MITI Non-Linear Model): 0.7205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5282 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): 17.1 Pa (0.128 mm Hg) Log Koa (Koawin est ): 5.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-007 Octanol/air (Koa) model: 4.01E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-006 Mackay model : 1.41E-005 Octanol/air (Koa) model: 3.21E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4099 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 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): 1.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 343.2 Log Koc: 2.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec Kb Half-Life at pH 8: 1.231 years Kb Half-Life at pH 7: 12.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.434 (BCF = 271.4) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.941 hours Half-Life from Model Lake : 145.9 hours (6.079 days) Removal In Wastewater Treatment: Total removal: 43.51 percent Total biodegradation: 0.30 percent Total sludge adsorption: 30.81 percent Total to Air: 12.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0811 0.519 1000 Water 17.1 360 1000 Soil 80.3 720 1000 Sediment 2.53 3.24e+003 0 Persistence Time: 422 hr
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