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- Double-bond stereo
(1E)-1-(4-Isopropylbenzylidene)-1H-indene
CC(C)C1=CC=C(C=C1)/C=C/2\C=CC3=CC=CC=C32
InChI=1S/C19H18/c1-14(2)16-9-7-15(8-10-16)13-18-12-11-17-5-3-4-6-19(17)18/h3-14H,1-2H3/b18-13+
DMAOTKUXIGUJMG-QGOAFFKASA-N
CSID:4813086, http://www.chemspider.com/Chemical-Structure.4813086.html (accessed 12:15, Aug 1, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.28 (Adapted Stein & Brown method) Melting Pt (deg C): 109.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-005 (Modified Grain method) Subcooled liquid VP: 0.00011 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): 0.04284 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.226E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -2.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6849 Biowin2 (Non-Linear Model) : 0.5219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5799 (weeks-months) Biowin4 (Primary Survey Model) : 3.4238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0546 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3884 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8033 BioHC Half-Life (days) : 63.5777 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 9.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.000546 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.0418 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.3471 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1399.679932 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.179 Min Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.428E+005 Log Koc: 5.535 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 = 4.495 (BCF = 3.13e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 6.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.47 hours Half-Life from Model Lake : 311.3 hours (12.97 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000329 0.0194 1000 Water 2.33 900 1000 Soil 29.9 1.8e+003 1000 Sediment 67.7 8.1e+003 0 Persistence Time: 2.89e+003 hr
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