Try beta.chemspider
2-Methyl-2-propen-1-yl 2-methylpropanoate
CC(C)C(=O)OCC(=C)C
InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h7H,1,5H2,2-4H3
SMCDNXLLJDMHQF-UHFFFAOYSA-N
CSID:63146, http://www.chemspider.com/Chemical-Structure.63146.html (accessed 20:45, Apr 23, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 149.47 (Adapted Stein & Brown method) Melting Pt (deg C): -54.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 425.9 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1273.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-004 atm-m3/mole Group Method: 7.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.806E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -1.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8540 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0251 (weeks ) Biowin4 (Primary Survey Model) : 3.8715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6452 Biowin6 (MITI Non-Linear Model): 0.7878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4823 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): 501 Pa (3.76 mm Hg) Log Koa (Koawin est ): 4.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E-009 Octanol/air (Koa) model: 4.42E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.16E-007 Mackay model : 4.79E-007 Octanol/air (Koa) model: 3.53E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.9664 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.378 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 3.47E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.31 Log Koc: 1.727 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec Kb Half-Life at pH 8: 63.971 days Kb Half-Life at pH 7: 1.751 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.360 (BCF = 22.89) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 0.000739 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.162 hours Half-Life from Model Lake : 123.6 hours (5.149 days) Removal In Wastewater Treatment: Total removal: 26.59 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.03 percent Total to Air: 23.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.15 3.94 1000 Water 25.7 360 1000 Soil 73 720 1000 Sediment 0.237 3.24e+003 0 Persistence Time: 279 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight