- Double-bond stereo
4-[(1E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]phenol
C/C(=C\c1ccc(cc1)O)/c2ccc3c(c2)C(CCC3(C)C)(C)C
InChI=1S/C23H28O/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3/b16-14+
CIECIINGNIMHEN-JQIJEIRASA-N
CSID:4943661, http://www.chemspider.com/Chemical-Structure.4943661.html (accessed 23:44, Apr 19, 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) = 8.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.54 (Adapted Stein & Brown method) Melting Pt (deg C): 164.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-008 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 0.003868 log Kow used: 8.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.15 (KowWin est) Log Kaw used: -3.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3429 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1231 (months ) Biowin4 (Primary Survey Model) : 3.1182 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0573 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0654 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): 8.53E-005 Pa (6.4E-007 mm Hg) Log Koa (Koawin est ): 12.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 0.316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.559 Mackay model : 0.738 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.0006 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.448 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.529999 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.976 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.267E+006 Log Koc: 6.355 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 = 3.233 (BCF = 1709) log Kow used: 8.15 (estimated) Volatilization from Water: Henry LC: 2.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 391.5 hours (16.31 days) Half-Life from Model Lake : 4421 hours (184.2 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00287 0.283 1000 Water 1.41 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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