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5-{3-[2,4-Dihydroxy-5-(2-methyl-3-buten-2-yl)phenyl]propyl}-3,4-bis(3-methyl-2-buten-1-yl)-1,2-benzenediol
CC(=CCc1c(cc(c(c1CC=C(C)C)O)O)CCCc2cc(c(cc2O)O)C(C)(C)C=C)C
InChI=1S/C30H40O4/c1-8-30(6,7)25-16-22(26(31)18-27(25)32)11-9-10-21-17-28(33)29(34)24(15-13-20(4)5)23(21)14-12-19(2)3/h8,12-13,16-18,31-34H,1,9-11,14-15H2,2-7H3
YCJJCTRPAGXWGX-UHFFFAOYSA-N
CSID:10273011, http://www.chemspider.com/Chemical-Structure.10273011.html (accessed 17:11, May 4, 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) = 10.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.20 (Adapted Stein & Brown method) Melting Pt (deg C): 262.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-016 (Modified Grain method) Subcooled liquid VP: 3.65E-013 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): 7.617e-006 log Kow used: 10.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5168e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.320E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.28 (KowWin est) Log Kaw used: -15.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0243 Biowin2 (Non-Linear Model) : 0.6525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8864 (months ) Biowin4 (Primary Survey Model) : 2.9086 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4610 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 4.87E-011 Pa (3.65E-013 mm Hg) Log Koa (Koawin est ): 26.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E+004 Octanol/air (Koa) model: 3.56E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 407.1172 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.916 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.149E+009 Log Koc: 9.060 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: 10.28 (estimated) Volatilization from Water: Henry LC: 3.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.932E+014 hours (1.638E+013 days) Half-Life from Model Lake : 4.289E+015 hours (1.787E+014 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 3.04e-005 0.212 1000 Water 1.15 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 6.22e+003 hr
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