Dimethyl pimelate
COC(=O)CCCCCC(=O)OC
InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
SHWINQXIGSEZAP-UHFFFAOYSA-N
CSID:67008, http://www.chemspider.com/Chemical-Structure.67008.html (accessed 22:44, 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) = 1.88 Log Kow (Exper. database match) = 1.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.00 (Adapted Stein & Brown method) Melting Pt (deg C): -60.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods) MP (exp database): -21 deg C BP (exp database): 120 @ 10 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3326 log Kow used: 1.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2227.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-006 atm-m3/mole Group Method: 1.81E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.891E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (exp database) Log Kaw used: -4.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0636 (weeks ) Biowin4 (Primary Survey Model) : 4.0341 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0875 Biowin6 (MITI Non-Linear Model): 0.9848 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1506 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): 31.1 Pa (0.233 mm Hg) Log Koa (Koawin est ): 5.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E-008 Octanol/air (Koa) model: 1.11E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.49E-006 Mackay model : 7.73E-006 Octanol/air (Koa) model: 8.87E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3866 E-12 cm3/molecule-sec Half-Life = 1.986 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.11 Log Koc: 1.303 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.458 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.363 (BCF = 2.305) log Kow used: 1.38 (expkow database) Volatilization from Water: Henry LC: 1.81E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4439 hours (185 days) Half-Life from Model Lake : 4.854E+004 hours (2023 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.89 47.7 1000 Water 35.1 360 1000 Soil 62.9 720 1000 Sediment 0.0788 3.24e+003 0 Persistence Time: 477 hr
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