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Cyclohexanecarboxylic anhydride
C1CCC(CC1)C(=O)OC(=O)C2CCCCC2
InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
JOHUAELJNSBTGS-UHFFFAOYSA-N
CSID:81038, http://www.chemspider.com/Chemical-Structure.81038.html (accessed 01:13, Apr 25, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.41 (Adapted Stein & Brown method) Melting Pt (deg C): 34.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00472 (Modified Grain method) Subcooled liquid VP: 0.00578 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): 11.34 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.305E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -2.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6341 Biowin2 (Non-Linear Model) : 0.4072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6725 (weeks-months) Biowin4 (Primary Survey Model) : 3.5039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2253 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2851 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): 0.771 Pa (0.00578 mm Hg) Log Koa (Koawin est ): 6.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-006 Octanol/air (Koa) model: 4.65E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000141 Mackay model : 0.000311 Octanol/air (Koa) model: 3.72E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9502 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418 Log Koc: 2.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.433E+002 L/mol-sec Kb Half-Life at pH 8: 47.469 minutes Kb Half-Life at pH 7: 7.912 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.351 (BCF = 224.2) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 0.000118 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.235 hours Half-Life from Model Lake : 230.2 hours (9.591 days) Removal In Wastewater Treatment: Total removal: 31.69 percent Total biodegradation: 0.29 percent Total sludge adsorption: 27.35 percent Total to Air: 4.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.819 16.1 1000 Water 12.8 900 1000 Soil 83.6 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.01e+003 hr
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