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2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-decanyl)phenol
OC1CC(CCC1)c2ccc(cc2O)C(C)(C)CCCCCCCC
InChI=1S/C23H38O2/c1-4-5-6-7-8-9-15-23(2,3)19-13-14-21(22(25)17-19)18-11-10-12-20(24)16-18/h13-14,17-18,20,24-25H,4-12,15-16H2,1-3H3
BIGNODGYJZJTBM-UHFFFAOYSA-N
CSID:10443275, http://www.chemspider.com/Chemical-Structure.10443275.html (accessed 19:54, Apr 29, 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) = 8.14 Log Kow (Exper. database match) = 8.16 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.50 (Adapted Stein & Brown method) Melting Pt (deg C): 177.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 6.75E-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): 0.008594 log Kow used: 8.16 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-010 atm-m3/mole Group Method: 2.28E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.445E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.16 (exp database) Log Kaw used: -7.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8363 Biowin2 (Non-Linear Model) : 0.6924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6610 (weeks-months) Biowin4 (Primary Survey Model) : 3.5640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.2529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4674 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): 9E-007 Pa (6.75E-009 mm Hg) Log Koa (Koawin est ): 15.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33 Octanol/air (Koa) model: 1.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6255 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.825E+005 Log Koc: 5.451 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 = 1.721 (BCF = 52.58) log Kow used: 8.16 (expkow database) Volatilization from Water: Henry LC: 2.28E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.78E+006 hours (1.992E+005 days) Half-Life from Model Lake : 5.215E+007 hours (2.173E+006 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 0.0237 2.18 1000 Water 1.83 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.7 8.1e+003 0 Persistence Time: 3.32e+003 hr
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