3,7-Dimethyl-2,6-octadien-1-yl formate
CC(=CCCC(=CCOC=O)C)C
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3
FQMZVFJYMPNUCT-UHFFFAOYSA-N
CSID:7491, http://www.chemspider.com/Chemical-Structure.7491.html (accessed 06:32, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.67 (Adapted Stein & Brown method) Melting Pt (deg C): -8.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.068 (Mean VP of Antoine & Grain methods) BP (exp database): 229 dec deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.73 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-003 atm-m3/mole Group Method: 6.29E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.872E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -0.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9366 (weeks ) Biowin4 (Primary Survey Model) : 3.8137 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6755 Biowin6 (MITI Non-Linear Model): 0.7528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7001 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): 8.59 Pa (0.0644 mm Hg) Log Koa (Koawin est ): 4.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-007 Octanol/air (Koa) model: 1.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-005 Mackay model : 2.79E-005 Octanol/air (Koa) model: 1.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.0000 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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): 2.03E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 390.9 Log Koc: 2.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.253E+001 L/mol-sec Kb Half-Life at pH 8: 4.527 hours Kb Half-Life at pH 7: 1.886 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.325 (BCF = 211.2) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 0.000629 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.634 hours Half-Life from Model Lake : 141.9 hours (5.914 days) Removal In Wastewater Treatment: Total removal: 40.60 percent Total biodegradation: 0.25 percent Total sludge adsorption: 24.47 percent Total to Air: 15.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0428 0.262 1000 Water 17.1 360 1000 Soil 81 720 1000 Sediment 1.87 3.24e+003 0 Persistence Time: 413 hr
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