2-Cyclohepten-1-one
C1CCC(=O)C=CC1
InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
WZCRDVTWUYLPTR-UHFFFAOYSA-N
CSID:63888, http://www.chemspider.com/Chemical-Structure.63888.html (accessed 11:09, Apr 16, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.04 (Adapted Stein & Brown method) Melting Pt (deg C): -17.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3911 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2233.7 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 : 3.18E-005 atm-m3/mole Group Method: 3.70E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.670E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -2.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.7294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9333 (weeks ) Biowin4 (Primary Survey Model) : 3.6666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5934 Biowin6 (MITI Non-Linear Model): 0.7653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1829 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): 153 Pa (1.15 mm Hg) Log Koa (Koawin est ): 4.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-008 Octanol/air (Koa) model: 9.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.07E-007 Mackay model : 1.57E-006 Octanol/air (Koa) model: 7.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6639 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.188 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.94 Log Koc: 1.446 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 = 0.602 (BCF = 3.997) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 167.2 hours (6.965 days) Half-Life from Model Lake : 1912 hours (79.65 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.468 3.7 1000 Water 36 360 1000 Soil 63.4 720 1000 Sediment 0.0963 3.24e+003 0 Persistence Time: 387 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.04 (Adapted Stein & Brown method) Melting Pt (deg C): -17.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3911 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2233.7 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 : 3.18E-005 atm-m3/mole Group Method: 3.70E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.670E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -2.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.7294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9333 (weeks ) Biowin4 (Primary Survey Model) : 3.6666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5934 Biowin6 (MITI Non-Linear Model): 0.7653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1829 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): 153 Pa (1.15 mm Hg) Log Koa (Koawin est ): 4.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-008 Octanol/air (Koa) model: 9.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.07E-007 Mackay model : 1.57E-006 Octanol/air (Koa) model: 7.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6639 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.188 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.94 Log Koc: 1.446 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 = 0.602 (BCF = 3.997) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 167.2 hours (6.965 days) Half-Life from Model Lake : 1912 hours (79.65 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.468 3.7 1000 Water 36 360 1000 Soil 63.4 720 1000 Sediment 0.0963 3.24e+003 0 Persistence Time: 387 hr
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