- Double-bond stereo
(4E)-4-Hexen-1-yn-3-one
C/C=C/C(=O)C#C
InChI=1S/C6H6O/c1-3-5-6(7)4-2/h2-3,5H,1H3/b5-3+
UCQNRUHGBZEFQY-HWKANZROSA-N
CSID:4938699, http://www.chemspider.com/Chemical-Structure.4938699.html (accessed 23:43, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.95 (Adapted Stein & Brown method) Melting Pt (deg C): -29.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.198e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5210.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.068E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -3.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.7719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9687 (weeks ) Biowin4 (Primary Survey Model) : 3.6897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5627 Biowin6 (MITI Non-Linear Model): 0.6723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2176 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): 1.28E+003 Pa (9.6 mm Hg) Log Koa (Koawin est ): 3.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E-009 Octanol/air (Koa) model: 1.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.47E-008 Mackay model : 1.87E-007 Octanol/air (Koa) model: 1.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3260 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.9860 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.36E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.64 Log Koc: 1.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.25 hours (2.136 days) Half-Life from Model Lake : 640.5 hours (26.69 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.44 9.28 1000 Water 46.8 360 1000 Soil 51.7 720 1000 Sediment 0.0885 3.24e+003 0 Persistence Time: 324 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.95 (Adapted Stein & Brown method) Melting Pt (deg C): -29.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.198e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5210.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.068E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -3.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.7719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9687 (weeks ) Biowin4 (Primary Survey Model) : 3.6897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5627 Biowin6 (MITI Non-Linear Model): 0.6723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2176 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): 1.28E+003 Pa (9.6 mm Hg) Log Koa (Koawin est ): 3.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E-009 Octanol/air (Koa) model: 1.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.47E-008 Mackay model : 1.87E-007 Octanol/air (Koa) model: 1.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3260 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.9860 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.36E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.64 Log Koc: 1.135 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.25 hours (2.136 days) Half-Life from Model Lake : 640.5 hours (26.69 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.44 9.28 1000 Water 46.8 360 1000 Soil 51.7 720 1000 Sediment 0.0885 3.24e+003 0 Persistence Time: 324 hr
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