2-Isopropenyl-5-methyl-4-hexen-1-yl acetate
CC(=CCC(COC(=O)C)C(=C)C)C
InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3
HYNGAVZPWWXQIU-UHFFFAOYSA-N
CSID:28088, http://www.chemspider.com/Chemical-Structure.28088.html (accessed 21:02, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 231.23 (Adapted Stein & Brown method) Melting Pt (deg C): -17.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0733 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.816 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.778E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -1.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9056 (weeks ) Biowin4 (Primary Survey Model) : 3.7935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5403 Biowin6 (MITI Non-Linear Model): 0.5567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3552 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): 9.24 Pa (0.0693 mm Hg) Log Koa (Koawin est ): 5.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E-007 Octanol/air (Koa) model: 8.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.17E-005 Mackay model : 2.6E-005 Octanol/air (Koa) model: 7.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.6721 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 541.7 Log Koc: 2.734 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec Kb Half-Life at pH 8: 121.782 days Kb Half-Life at pH 7: 3.334 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.750 (BCF = 562.3) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 0.00205 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83 hours Half-Life from Model Lake : 137.4 hours (5.727 days) Removal In Wastewater Treatment: Total removal: 69.98 percent Total biodegradation: 0.38 percent Total sludge adsorption: 47.10 percent Total to Air: 22.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0753 0.461 1000 Water 15.1 360 1000 Soil 79.3 720 1000 Sediment 5.54 3.24e+003 0 Persistence Time: 424 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight