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- Double-bond stereo
2-[(2E,6E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6-nonadien-1-yl]-1,4-benzenediol
CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CC2=C(C=CC(=C2)O)O)/C)/C
InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
KUTRNQZRJBENDY-ZQYJZOSASA-N
CSID:8285995, http://www.chemspider.com/Chemical-Structure.8285995.html (accessed 23:15, 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) = 10.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.63 (Adapted Stein & Brown method) Melting Pt (deg C): 206.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 2.543e-005 log Kow used: 10.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.128E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.27 (KowWin est) Log Kaw used: -6.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6678 Biowin2 (Non-Linear Model) : 0.1477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1795 (months ) Biowin4 (Primary Survey Model) : 3.1532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0102 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5458 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 16.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 351.3379 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.919 Min Ozone Reaction: OVERALL Ozone Rate Constant = 174.725006 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.445 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.127E+007 Log Koc: 7.328 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 = 0.500 (BCF = 3.162) log Kow used: 10.27 (estimated) Volatilization from Water: Henry LC: 8.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+005 hours (5848 days) Half-Life from Model Lake : 1.531E+006 hours (6.38E+004 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 0.00132 0.13 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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