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Bis(6-methylheptyl) phthalate
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
IJFPVINAQGWBRJ-UHFFFAOYSA-N
CSID:31280, http://www.chemspider.com/Chemical-Structure.31280.html (accessed 14:38, May 11, 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 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): 0.0602 (Mean VP of Antoine & Grain methods) MP (exp database): <-50 deg C BP (exp database): 235 deg C VP (exp database): 5.50E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0002387 log Kow used: 8.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.09 mg/L (25 deg C) Exper. Ref: HOWARD,PH ET AL. (1985) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012776 mg/L Wat Sol (Exper. database match) = 0.09 Exper. Ref: HOWARD,PH ET AL. (1985) 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: 3.14E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.296E+002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.39 (KowWin est) Log Kaw used: -2.892 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9100 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6165 (weeks-months) Biowin4 (Primary Survey Model) : 3.7422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6650 Biowin6 (MITI Non-Linear Model): 0.6892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4080 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000733 Pa (5.5E-006 mm Hg) Log Koa (Koawin est ): 11.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00409 Octanol/air (Koa) model: 0.047 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.247 Octanol/air (Koa) model: 0.79 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5646 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.373E+005 Log Koc: 5.138 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec Kb Half-Life at pH 8: 125.185 days Kb Half-Life at pH 7: 3.427 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.403 (BCF = 25.31) log Kow used: 8.39 (estimated) Volatilization from Water: Henry LC: 3.14E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 38.87 hours (1.619 days) Half-Life from Model Lake : 589.7 hours (24.57 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.162 12.5 1000 Water 1.91 900 1000 Soil 27.9 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.11e+003 hr
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