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4-Vinylbenzoic acid
C=Cc1ccc(cc1)C(=O)O
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
IRQWEODKXLDORP-UHFFFAOYSA-N
CSID:13476, http://www.chemspider.com/Chemical-Structure.13476.html (accessed 08:41, Nov 28, 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) = 2.78 Log Kow (Exper. database match) = 2.18 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method) Melting Pt (deg C): 72.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000331 (Modified Grain method) MP (exp database): 143-144 deg C Subcooled liquid VP: 0.00517 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): 1063 log Kow used: 2.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-008 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (exp database) Log Kaw used: -5.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9596 (weeks ) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6998 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4994 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): 0.689 Pa (0.00517 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-006 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000348 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.18 (expkow database) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.982E+004 hours (1242 days) Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.248 5.45 1000 Water 24.8 360 1000 Soil 74.8 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 560 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.78 Log Kow (Exper. database match) = 2.18 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method) Melting Pt (deg C): 72.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000331 (Modified Grain method) MP (exp database): 143-144 deg C Subcooled liquid VP: 0.00517 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): 1063 log Kow used: 2.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-008 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (exp database) Log Kaw used: -5.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9596 (weeks ) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6998 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4994 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): 0.689 Pa (0.00517 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-006 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000348 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.18 (expkow database) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.982E+004 hours (1242 days) Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.248 5.45 1000 Water 24.8 360 1000 Soil 74.8 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 560 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.78 Log Kow (Exper. database match) = 2.18 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method) Melting Pt (deg C): 72.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000331 (Modified Grain method) MP (exp database): 143-144 deg C Subcooled liquid VP: 0.00517 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): 1063 log Kow used: 2.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-008 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (exp database) Log Kaw used: -5.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9596 (weeks ) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6998 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4994 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): 0.689 Pa (0.00517 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-006 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000348 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.18 (expkow database) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.982E+004 hours (1242 days) Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.248 5.45 1000 Water 24.8 360 1000 Soil 74.8 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 560 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.78 Log Kow (Exper. database match) = 2.18 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method) Melting Pt (deg C): 72.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000331 (Modified Grain method) MP (exp database): 143-144 deg C Subcooled liquid VP: 0.00517 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): 1063 log Kow used: 2.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-008 atm-m3/mole Group Method: 2.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.070E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (exp database) Log Kaw used: -5.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9596 (weeks ) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6998 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4994 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): 0.689 Pa (0.00517 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-006 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000348 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4988 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.35 Log Koc: 1.657 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: 2.18 (expkow database) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.982E+004 hours (1242 days) Half-Life from Model Lake : 3.254E+005 hours (1.356E+004 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.248 5.45 1000 Water 24.8 360 1000 Soil 74.8 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 560 hr
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