2,2'-Sulfanediyldiacetic acid
C(C(=O)O)SCC(=O)O
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
UVZICZIVKIMRNE-UHFFFAOYSA-N
CSID:29017, http://www.chemspider.com/Chemical-Structure.29017.html (accessed 08:08, 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) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.11 (Adapted Stein & Brown method) Melting Pt (deg C): 110.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-005 (Modified Grain method) MP (exp database): 129 deg C Subcooled liquid VP: 0.000599 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): 1e+006 log Kow used: -1.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4e+005 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0993e+005 mg/L Wat Sol (Exper. database match) = 400000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.079E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -11.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8214 Biowin2 (Non-Linear Model) : 0.8969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5966 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4022 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7266 Biowin6 (MITI Non-Linear Model): 0.7890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2616 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): 0.0799 Pa (0.000599 mm Hg) Log Koa (Koawin est ): 10.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-005 Octanol/air (Koa) model: 0.00955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00135 Mackay model : 0.003 Octanol/air (Koa) model: 0.433 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6678 E-12 cm3/molecule-sec Half-Life = 0.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.65 Log Koc: 1.066 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: -1.16 (estimated) Volatilization from Water: Henry LC: 4.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.649E+010 hours (6.872E+008 days) Half-Life from Model Lake : 1.799E+011 hours (7.497E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.54e-006 18.8 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.11 (Adapted Stein & Brown method) Melting Pt (deg C): 110.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-005 (Modified Grain method) MP (exp database): 129 deg C Subcooled liquid VP: 0.000599 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): 1e+006 log Kow used: -1.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4e+005 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0993e+005 mg/L Wat Sol (Exper. database match) = 400000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.079E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -11.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8214 Biowin2 (Non-Linear Model) : 0.8969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5966 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4022 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7266 Biowin6 (MITI Non-Linear Model): 0.7890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2616 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): 0.0799 Pa (0.000599 mm Hg) Log Koa (Koawin est ): 10.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-005 Octanol/air (Koa) model: 0.00955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00135 Mackay model : 0.003 Octanol/air (Koa) model: 0.433 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6678 E-12 cm3/molecule-sec Half-Life = 0.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.65 Log Koc: 1.066 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: -1.16 (estimated) Volatilization from Water: Henry LC: 4.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.649E+010 hours (6.872E+008 days) Half-Life from Model Lake : 1.799E+011 hours (7.497E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.54e-006 18.8 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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