Diethyl 2,2'-biphenyldicarboxylate
CCOC(=O)c1ccccc1c2ccccc2C(=O)OCC
InChI=1S/C18H18O4/c1-3-21-17(19)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(20)22-4-2/h5-12H,3-4H2,1-2H3
DAISCGBNAKDWHR-UHFFFAOYSA-N
CSID:15409227, http://www.chemspider.com/Chemical-Structure.15409227.html (accessed 14:39, Nov 30, 2023)
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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.93 (Adapted Stein & Brown method) Melting Pt (deg C): 62.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-006 (Modified Grain method) Subcooled liquid VP: 1.46E-005 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): 2.153 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-008 atm-m3/mole Group Method: 8.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.192E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -5.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9539 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8203 (weeks ) Biowin4 (Primary Survey Model) : 3.8752 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6774 Biowin6 (MITI Non-Linear Model): 0.6602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3092 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 10.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.00509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.29 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5134 E-12 cm3/molecule-sec Half-Life = 1.940 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4865 Log Koc: 3.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.695 (BCF = 495.9) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.139E+005 hours (4745 days) Half-Life from Model Lake : 1.243E+006 hours (5.177E+004 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.145 46.6 1000 Water 15.4 360 1000 Soil 79.7 720 1000 Sediment 4.82 3.24e+003 0 Persistence Time: 791 hr
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