Try beta.chemspider
Bis(8-methylnonyl) 4-cyclohexene-1,2-dicarboxylate
CC(C)CCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCC(C)C
InChI=1S/C28H50O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,23-26H,5-12,15-22H2,1-4H3
XRFYGUOAWVKOCQ-UHFFFAOYSA-N
CSID:511100, http://www.chemspider.com/Chemical-Structure.511100.html (accessed 10:17, Apr 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) = 10.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.16 (Adapted Stein & Brown method) Melting Pt (deg C): 75.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method) Subcooled liquid VP: 4.34E-007 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): 1.339e-006 log Kow used: 10.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5757e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-004 atm-m3/mole Group Method: 1.23E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.378E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.59 (KowWin est) Log Kaw used: -2.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4836 (weeks-months) Biowin4 (Primary Survey Model) : 3.6554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7276 Biowin6 (MITI Non-Linear Model): 0.6385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5855 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): 5.79E-005 Pa (4.34E-007 mm Hg) Log Koa (Koawin est ): 12.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0518 Octanol/air (Koa) model: 2.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.652 Mackay model : 0.806 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.5917 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.482 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+006 Log Koc: 6.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.515E-005 L/mol-sec Kb Half-Life at pH 8: 398.256 years Kb Half-Life at pH 7: 3982.557 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.59 (estimated) Volatilization from Water: Henry LC: 1.23E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 103.2 hours (4.301 days) Half-Life from Model Lake : 1304 hours (54.34 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0139 0.939 1000 Water 1.89 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.12e+003 hr
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