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2,5-Dihexyl-3,4-diphenyl-2,4-cyclopentadien-1-one
CCCCCCC1=C(C(=C(C1=O)CCCCCC)c2ccccc2)c3ccccc3
InChI=1S/C29H36O/c1-3-5-7-15-21-25-27(23-17-11-9-12-18-23)28(24-19-13-10-14-20-24)26(29(25)30)22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3
DGIPDHKRRMYBGX-UHFFFAOYSA-N
CSID:310851, http://www.chemspider.com/Chemical-Structure.310851.html (accessed 22:53, May 13, 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) = 10.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.17 (Adapted Stein & Brown method) Melting Pt (deg C): 212.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-008 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): 8.303e-006 log Kow used: 10.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1287e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.174E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.03 (KowWin est) Log Kaw used: -4.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0367 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9321 (weeks ) Biowin4 (Primary Survey Model) : 3.7955 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2152 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6084 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 14.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9494 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.141 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.704E+007 Log Koc: 7.231 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 = 0.663 (BCF = 4.603) log Kow used: 10.03 (estimated) Volatilization from Water: Henry LC: 5.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2033 hours (84.71 days) Half-Life from Model Lake : 2.235E+004 hours (931.1 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 0.000216 0.00557 1000 Water 3.75 360 1000 Soil 28 720 1000 Sediment 68.3 3.24e+003 0 Persistence Time: 1.24e+003 hr
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