- Non-standard isotope
3-Phenyl(2,2,3-2H3)propanoic acid
[2H]C(c1ccccc1)C([2H])([2H])C(=O)O CopyCopied
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i6D,7D2 CopyCopied
XMIIGOLPHOKFCH-XOFOOSGASA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.29 Log Kow (Exper. database match) = 1.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.74 (Adapted Stein & Brown method) Melting Pt (deg C): 69.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00089 (Modified Grain method) MP (exp database): 107 deg C BP (exp database): 279.8 deg C VP (exp database): 2.67E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0173 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5046 log Kow used: 1.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5900 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2057.3 mg/L Wat Sol (Exper. database match) = 5900.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-008 atm-m3/mole Group Method: 8.68E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.485E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (exp database) Log Kaw used: -5.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9315 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1791 (weeks ) Biowin4 (Primary Survey Model) : 3.9530 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4813 Biowin6 (MITI Non-Linear Model): 0.5573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 2.31 Pa (0.0173 mm Hg) Log Koa (Koawin est ): 7.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-006 Octanol/air (Koa) model: 7.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-005 Mackay model : 0.000104 Octanol/air (Koa) model: 0.000566 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3755 E-12 cm3/molecule-sec Half-Life = 1.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.84 (expkow database) Volatilization from Water: Henry LC: 8.68E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.266E+004 hours (3444 days) Half-Life from Model Lake : 9.019E+005 hours (3.758E+004 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.161 34.8 1000 Water 25.2 360 1000 Soil 74.6 720 1000 Sediment 0.0759 3.24e+003 0 Persistence Time: 665 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.29 Log Kow (Exper. database match) = 1.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.74 (Adapted Stein & Brown method) Melting Pt (deg C): 69.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00089 (Modified Grain method) MP (exp database): 107 deg C BP (exp database): 279.8 deg C VP (exp database): 2.67E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0173 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5046 log Kow used: 1.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5900 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2057.3 mg/L Wat Sol (Exper. database match) = 5900.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-008 atm-m3/mole Group Method: 8.68E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.485E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (exp database) Log Kaw used: -5.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9315 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1791 (weeks ) Biowin4 (Primary Survey Model) : 3.9530 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4813 Biowin6 (MITI Non-Linear Model): 0.5573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 2.31 Pa (0.0173 mm Hg) Log Koa (Koawin est ): 7.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-006 Octanol/air (Koa) model: 7.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-005 Mackay model : 0.000104 Octanol/air (Koa) model: 0.000566 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3755 E-12 cm3/molecule-sec Half-Life = 1.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 1.84 (expkow database) Volatilization from Water: Henry LC: 8.68E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.266E+004 hours (3444 days) Half-Life from Model Lake : 9.019E+005 hours (3.758E+004 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.161 34.8 1000 Water 25.2 360 1000 Soil 74.6 720 1000 Sediment 0.0759 3.24e+003 0 Persistence Time: 665 hr
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