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Dimethyl 5-aminoisophthalate
COC(=O)c1cc(cc(c1)N)C(=O)OC
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
DEKPYXUDJRABNK-UHFFFAOYSA-N
CSID:60195, http://www.chemspider.com/Chemical-Structure.60195.html (accessed 10:01, Apr 26, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.15 (Adapted Stein & Brown method) Melting Pt (deg C): 30.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00119 (Modified Grain method) Subcooled liquid VP: 0.00133 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): 4155 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-011 atm-m3/mole Group Method: 2.50E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.884E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -8.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7626 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8823 (weeks ) Biowin4 (Primary Survey Model) : 3.8954 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6450 Biowin6 (MITI Non-Linear Model): 0.6345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4565 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): 0.177 Pa (0.00133 mm Hg) Log Koa (Koawin est ): 9.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-005 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000611 Mackay model : 0.00135 Octanol/air (Koa) model: 0.0775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7012 E-12 cm3/molecule-sec Half-Life = 1.876 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.278E-001 L/mol-sec Kb Half-Life at pH 8: 35.212 days Kb Half-Life at pH 7: 352.118 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.179 (BCF = 1.51) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 2.5E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.387E+007 hours (1.411E+006 days) Half-Life from Model Lake : 3.695E+008 hours (1.54E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000551 45 1000 Water 33.3 360 1000 Soil 66.6 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 619 hr
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