- 2 of 2 defined stereocentres
(2R)-2-Ethylhexyl (2S)-2-ethylhexyl phthalate
CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
BJQHLKABXJIVAM-BGYRXZFFSA-N
CSID:5414319, http://www.chemspider.com/Chemical-Structure.5414319.html (accessed 15:32, Mar 29, 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) = 8.39 Log Kow (Exper. database match) = 7.60 Exper. Ref: DeBruijn,J et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.95 (Adapted Stein & Brown method) Melting Pt (deg C): 63.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-005 (Modified Grain method) MP (exp database): -55 deg C BP (exp database): 384 deg C VP (exp database): 1.42E-07 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001132 log Kow used: 7.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.27 mg/L (25 deg C) Exper. Ref: DEFOE,DL ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012776 mg/L Wat Sol (Exper. database match) = 0.27 Exper. Ref: DEFOE,DL ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-005 atm-m3/mole Group Method: 1.02E-005 atm-m3/mole Exper Database: 2.70E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.216E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.60 (exp database) Log Kaw used: -4.957 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1268 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2132 (weeks ) Biowin4 (Primary Survey Model) : 4.2803 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6650 Biowin6 (MITI Non-Linear Model): 0.6892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2275 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): 1.89E-005 Pa (1.42E-007 mm Hg) Log Koa (Koawin est ): 12.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.158 Octanol/air (Koa) model: 0.885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.851 Mackay model : 0.927 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9554 E-12 cm3/molecule-sec Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.654E+005 Log Koc: 5.219 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.117E-002 L/mol-sec Kb Half-Life at pH 8: 194.873 days Kb Half-Life at pH 7: 5.335 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.488 (BCF = 307.6) log Kow used: 7.60 (expkow database) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4287 hours (178.6 days) Half-Life from Model Lake : 4.694E+004 hours (1956 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.325 11.7 1000 Water 3.75 360 1000 Soil 30 720 1000 Sediment 65.9 3.24e+003 0 Persistence Time: 1.29e+003 hr
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