Dimethyl 5-methoxyisophthalate
COc1cc(cc(c1)C(=O)OC)C(=O)OC
InChI=1S/C11H12O5/c1-14-9-5-7(10(12)15-2)4-8(6-9)11(13)16-3/h4-6H,1-3H3
XZWYGKPSIBDYDY-UHFFFAOYSA-N
CSID:3378868, http://www.chemspider.com/Chemical-Structure.3378868.html (accessed 12:32, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method) Melting Pt (deg C): 10.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00486 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1059 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4052.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-008 atm-m3/mole Group Method: 4.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.354E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -6.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1211 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9260 (weeks ) Biowin4 (Primary Survey Model) : 4.0593 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9537 Biowin6 (MITI Non-Linear Model): 0.9362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8328 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): 0.648 Pa (0.00486 mm Hg) Log Koa (Koawin est ): 8.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-006 Octanol/air (Koa) model: 2.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000167 Mackay model : 0.00037 Octanol/air (Koa) model: 0.002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3168 E-12 cm3/molecule-sec Half-Life = 4.617 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 55.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.86 Log Koc: 1.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.070E-001 L/mol-sec Kb Half-Life at pH 8: 19.710 days Kb Half-Life at pH 7: 197.101 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.643 (BCF = 4.397) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.757E+004 hours (732.1 days) Half-Life from Model Lake : 1.918E+005 hours (7992 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.829 111 1000 Water 27.3 360 1000 Soil 71.8 720 1000 Sediment 0.0758 3.24e+003 0 Persistence Time: 615 hr
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