Try beta.chemspider
2-Methoxy-5-methyl-1,3-bis(2-methyl-2-propanyl)benzene
Cc1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C
InChI=1S/C16H26O/c1-11-9-12(15(2,3)4)14(17-8)13(10-11)16(5,6)7/h9-10H,1-8H3
TVWAVADIILZVIY-UHFFFAOYSA-N
CSID:133025, http://www.chemspider.com/Chemical-Structure.133025.html (accessed 10:27, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.71 (Adapted Stein & Brown method) Melting Pt (deg C): 69.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00196 (Modified Grain method) Subcooled liquid VP: 0.00512 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): 0.09113 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-003 atm-m3/mole Group Method: 2.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.633E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -1.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4547 Biowin2 (Non-Linear Model) : 0.2808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1240 (months ) Biowin4 (Primary Survey Model) : 3.2113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4061 Biowin6 (MITI Non-Linear Model): 0.1921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7740 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): 0.683 Pa (0.00512 mm Hg) Log Koa (Koawin est ): 7.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E-006 Octanol/air (Koa) model: 7.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000159 Mackay model : 0.000351 Octanol/air (Koa) model: 0.000565 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3410 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+004 Log Koc: 4.005 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 = 4.259 (BCF = 1.815e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.602 hours Half-Life from Model Lake : 145.9 hours (6.077 days) Removal In Wastewater Treatment: Total removal: 94.21 percent Total biodegradation: 0.70 percent Total sludge adsorption: 88.27 percent Total to Air: 5.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.148 11 1000 Water 1.91 1.44e+003 1000 Soil 36.8 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 3.71e+003 hr
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