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- Non-standard isotope
2,6-Dimethyl(O-~2~H_4_)phenol
[2H]c1c(c(c(c(c1[2H])C)O[2H])C)[2H]
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3/i3D,4D,5D/hD
NXXYKOUNUYWIHA-NKWHLQRWSA-N
CSID:17345131, http://www.chemspider.com/Chemical-Structure.17345131.html (accessed 02:35, Jul 3, 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) = 2.61 Log Kow (Exper. database match) = 2.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method) Melting Pt (deg C): 25.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.105 (Modified Grain method) MP (exp database): 45.7 deg C BP (exp database): 201 deg C VP (exp database): 1.71E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.274 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3615 log Kow used: 2.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6050 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5296.4 mg/L Wat Sol (Exper. database match) = 6050.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-007 atm-m3/mole Group Method: 7.56E-007 atm-m3/mole Exper Database: 6.65E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.669E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (exp database) Log Kaw used: -3.566 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9145 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8359 (weeks ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.6135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1130 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 36.5 Pa (0.274 mm Hg) Log Koa (Koawin est ): 5.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-008 Octanol/air (Koa) model: 2.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.97E-006 Mackay model : 6.57E-006 Octanol/air (Koa) model: 1.66E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.4938 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.77E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 732.5 Log Koc: 2.865 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 = 1.117 (BCF = 13.1) log Kow used: 2.36 (expkow database) Volatilization from Water: Henry LC: 6.65E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 98.44 hours (4.102 days) Half-Life from Model Lake : 1167 hours (48.61 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.65 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.431 3.9 1000 Water 28.3 360 1000 Soil 71.1 720 1000 Sediment 0.159 3.24e+003 0 Persistence Time: 431 hr
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