2-Phenyl-3-butyn-2-ol
CC(C#C)(c1ccccc1)O
InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
KSLSOBUAIFEGLT-UHFFFAOYSA-N
CSID:83147, http://www.chemspider.com/Chemical-Structure.83147.html (accessed 07:47, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.24 (Adapted Stein & Brown method) Melting Pt (deg C): 37.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) MP (exp database): 52.3 deg C BP (exp database): 217.5 deg C Subcooled liquid VP: 0.0232 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9634 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5163.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6221 Biowin2 (Non-Linear Model) : 0.7328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.3373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.09 Pa (0.0232 mm Hg) Log Koa (Koawin est ): 7.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-007 Octanol/air (Koa) model: 4.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-005 Mackay model : 7.76E-005 Octanol/air (Koa) model: 0.000356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9526 E-12 cm3/molecule-sec Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.738 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.95 Log Koc: 1.851 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 = 0.583 (BCF = 3.827) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.2 days) Half-Life from Model Lake : 1.227E+005 hours (5112 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.437 21.4 1000 Water 32.7 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0922 8.1e+003 0 Persistence Time: 979 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.24 (Adapted Stein & Brown method) Melting Pt (deg C): 37.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) MP (exp database): 52.3 deg C BP (exp database): 217.5 deg C Subcooled liquid VP: 0.0232 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9634 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5163.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6221 Biowin2 (Non-Linear Model) : 0.7328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.3373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.09 Pa (0.0232 mm Hg) Log Koa (Koawin est ): 7.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-007 Octanol/air (Koa) model: 4.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-005 Mackay model : 7.76E-005 Octanol/air (Koa) model: 0.000356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9526 E-12 cm3/molecule-sec Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.738 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.95 Log Koc: 1.851 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 = 0.583 (BCF = 3.827) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.2 days) Half-Life from Model Lake : 1.227E+005 hours (5112 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.437 21.4 1000 Water 32.7 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0922 8.1e+003 0 Persistence Time: 979 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.24 (Adapted Stein & Brown method) Melting Pt (deg C): 37.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) MP (exp database): 52.3 deg C BP (exp database): 217.5 deg C Subcooled liquid VP: 0.0232 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9634 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5163.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6221 Biowin2 (Non-Linear Model) : 0.7328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.3373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.09 Pa (0.0232 mm Hg) Log Koa (Koawin est ): 7.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-007 Octanol/air (Koa) model: 4.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-005 Mackay model : 7.76E-005 Octanol/air (Koa) model: 0.000356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9526 E-12 cm3/molecule-sec Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.738 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.95 Log Koc: 1.851 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 = 0.583 (BCF = 3.827) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.2 days) Half-Life from Model Lake : 1.227E+005 hours (5112 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.437 21.4 1000 Water 32.7 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0922 8.1e+003 0 Persistence Time: 979 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.24 (Adapted Stein & Brown method) Melting Pt (deg C): 37.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) MP (exp database): 52.3 deg C BP (exp database): 217.5 deg C Subcooled liquid VP: 0.0232 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9634 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5163.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6221 Biowin2 (Non-Linear Model) : 0.7328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.3373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.09 Pa (0.0232 mm Hg) Log Koa (Koawin est ): 7.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-007 Octanol/air (Koa) model: 4.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-005 Mackay model : 7.76E-005 Octanol/air (Koa) model: 0.000356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9526 E-12 cm3/molecule-sec Half-Life = 0.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.738 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.95 Log Koc: 1.851 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 = 0.583 (BCF = 3.827) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.2 days) Half-Life from Model Lake : 1.227E+005 hours (5112 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.437 21.4 1000 Water 32.7 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0922 8.1e+003 0 Persistence Time: 979 hr
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