Try beta.chemspider
Bis(2-butoxyethyl) phthalate
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
CMCJNODIWQEOAI-UHFFFAOYSA-N
CSID:8042, http://www.chemspider.com/Chemical-Structure.8042.html (accessed 09:52, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.63 (Adapted Stein & Brown method) Melting Pt (deg C): 91.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) BP (exp database): 270 deg C Subcooled liquid VP: 0.00945 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): 1.675 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-nonionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: 2.03E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.247E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4436 Biowin2 (Non-Linear Model) : 0.9423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2491 (weeks ) Biowin4 (Primary Survey Model) : 4.2956 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8402 Biowin6 (MITI Non-Linear Model): 0.8083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2511 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): 1.26 Pa (0.00945 mm Hg) Log Koa (Koawin est ): 11.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-006 Octanol/air (Koa) model: 0.233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.6E-005 Mackay model : 0.00019 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5238 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.1 Log Koc: 2.231 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.645E-001 L/mol-sec Kb Half-Life at pH 8: 48.770 days Kb Half-Life at pH 7: 1.335 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.427 (BCF = 26.74) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.03E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.521E+008 hours (2.3E+007 days) Half-Life from Model Lake : 6.023E+009 hours (2.51E+008 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 3.47e-005 6.04 1000 Water 15.6 360 1000 Soil 82.2 720 1000 Sediment 2.26 3.24e+003 0 Persistence Time: 799 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight