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- Double-bond stereo
4,4'-[(2Z)-1-Hydroxy-2-hexene-3,4-diyl]diphenol
CCC(c1ccc(cc1)O)/C(=C/CO)/c2ccc(cc2)O
InChI=1S/C18H20O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h3-11,17,19-21H,2,12H2,1H3/b18-11+
XKUAEYYUZHXGCM-WOJGMQOQSA-N
CSID:4945875, http://www.chemspider.com/Chemical-Structure.4945875.html (accessed 10:15, Apr 26, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.81 (Adapted Stein & Brown method) Melting Pt (deg C): 182.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 65.22 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 645.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.982E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0572 Biowin2 (Non-Linear Model) : 0.9229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7687 (weeks ) Biowin4 (Primary Survey Model) : 3.5778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3172 Biowin6 (MITI Non-Linear Model): 0.1719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1844 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): 1.01E-006 Pa (7.58E-009 mm Hg) Log Koa (Koawin est ): 17.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97 Octanol/air (Koa) model: 1.76E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.7293 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.175E+004 Log Koc: 4.502 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 = 1.765 (BCF = 58.28) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.585E+012 hours (1.077E+011 days) Half-Life from Model Lake : 2.82E+013 hours (1.175E+012 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 9.46e-007 0.258 1000 Water 15.6 360 1000 Soil 82.2 720 1000 Sediment 2.21 3.24e+003 0 Persistence Time: 799 hr
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