3,4,5,6,6,7-Hexachloropentacyclo[6.3.0.0~2,4~.0~3,7~.0~5,9~]undecane-10-carbaldehyde
C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2
HCTWZIFNBBCVGM-UHFFFAOYSA-N
CSID:455799, http://www.chemspider.com/Chemical-Structure.455799.html (accessed 06:32, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.62 (Adapted Stein & Brown method) Melting Pt (deg C): 137.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method) VP (exp database): 2.00E-07 mm Hg at 25 deg C Subcooled liquid VP: 2.6E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.216 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.024 mg/L ( deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075621 mg/L Wat Sol (Exper. database match) = 0.02 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-008 atm-m3/mole Group Method: Incomplete Exper Database: 4.18E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.007E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -3.767 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7372 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.2800 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1240 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7232 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): 0.000347 Pa (2.6E-006 mm Hg) Log Koa (Koawin est ): 7.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00865 Octanol/air (Koa) model: 1.89E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.238 Mackay model : 0.409 Octanol/air (Koa) model: 0.00151 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1267 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.124 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+004 Log Koc: 4.033 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.473 (BCF = 297) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 4.18E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 275.4 hours (11.47 days) Half-Life from Model Lake : 3168 hours (132 days) Removal In Wastewater Treatment: Total removal: 35.95 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.43 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0808 8.25 1000 Water 6.22 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 3.66 3.89e+004 0 Persistence Time: 4.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight