- Non-standard isotope
(~13~C_2_)Vinyl acetate
CC(=O)O[13CH]=[13CH2]
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i1+1,3+1
XTXRWKRVRITETP-ZKDXJZICSA-N
CSID:17341325, http://www.chemspider.com/Chemical-Structure.17341325.html (accessed 13:36, 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) = 0.73 Log Kow (Exper. database match) = 0.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 76.05 (Adapted Stein & Brown method) Melting Pt (deg C): -83.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 119 (Mean VP of Antoine & Grain methods) MP (exp database): -93.2 deg C BP (exp database): 72.5 deg C VP (exp database): 9.02E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.025e+004 log Kow used: 0.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L (20 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39371 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-003 atm-m3/mole Group Method: 3.01E-004 atm-m3/mole Exper Database: 5.11E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.456E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (exp database) Log Kaw used: -1.680 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1491 (weeks ) Biowin4 (Primary Survey Model) : 3.9525 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8187 Biowin6 (MITI Non-Linear Model): 0.9303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7078 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): 1.2E+004 Pa (90.2 mm Hg) Log Koa (Koawin est ): 2.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-010 Octanol/air (Koa) model: 6.31E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.01E-009 Mackay model : 2E-008 Octanol/air (Koa) model: 5.05E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3422 E-12 cm3/molecule-sec Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.872 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.131 Log Koc: 0.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.666E-001 L/mol-sec Kb Half-Life at pH 8: 14.157 days Kb Half-Life at pH 7: 141.574 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (expkow database) Volatilization from Water: Henry LC: 0.000511 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.01 hours Half-Life from Model Lake : 99.73 hours (4.155 days) Removal In Wastewater Treatment: Total removal: 19.94 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.49 percent Total to Air: 18.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.46 9.17 1000 Water 60.2 360 1000 Soil 33.2 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 131 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.73 Log Kow (Exper. database match) = 0.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 76.05 (Adapted Stein & Brown method) Melting Pt (deg C): -83.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 119 (Mean VP of Antoine & Grain methods) MP (exp database): -93.2 deg C BP (exp database): 72.5 deg C VP (exp database): 9.02E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.025e+004 log Kow used: 0.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L (20 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39371 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-003 atm-m3/mole Group Method: 3.01E-004 atm-m3/mole Exper Database: 5.11E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.456E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (exp database) Log Kaw used: -1.680 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1491 (weeks ) Biowin4 (Primary Survey Model) : 3.9525 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8187 Biowin6 (MITI Non-Linear Model): 0.9303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7078 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): 1.2E+004 Pa (90.2 mm Hg) Log Koa (Koawin est ): 2.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-010 Octanol/air (Koa) model: 6.31E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.01E-009 Mackay model : 2E-008 Octanol/air (Koa) model: 5.05E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3422 E-12 cm3/molecule-sec Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.872 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.131 Log Koc: 0.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.666E-001 L/mol-sec Kb Half-Life at pH 8: 14.157 days Kb Half-Life at pH 7: 141.574 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (expkow database) Volatilization from Water: Henry LC: 0.000511 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.01 hours Half-Life from Model Lake : 99.73 hours (4.155 days) Removal In Wastewater Treatment: Total removal: 19.94 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.49 percent Total to Air: 18.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.46 9.17 1000 Water 60.2 360 1000 Soil 33.2 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 131 hr
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