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{2,5-Bis[(3,7-dimethyloctyl)oxy]-1,4-phenylene}dimethanol
CC(C)CCCC(C)CCOc1cc(c(cc1CO)OCCC(C)CCCC(C)C)CO
InChI=1S/C28H50O4/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-18,21-24,29-30H,7-16,19-20H2,1-6H3
LZOKIKNWBMLARZ-UHFFFAOYSA-N
CSID:3272616, http://www.chemspider.com/Chemical-Structure.3272616.html (accessed 21:05, 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) = 9.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.80 (Adapted Stein & Brown method) Melting Pt (deg C): 214.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-014 (Modified Grain method) Subcooled liquid VP: 9.74E-012 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): 1.78e-005 log Kow used: 9.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-009 atm-m3/mole Group Method: 2.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.102E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.27 (KowWin est) Log Kaw used: -6.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1143 Biowin2 (Non-Linear Model) : 0.9658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4069 (weeks-months) Biowin4 (Primary Survey Model) : 3.6106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2830 Biowin6 (MITI Non-Linear Model): 0.1384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3712 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): 1.3E-009 Pa (9.74E-012 mm Hg) Log Koa (Koawin est ): 15.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+003 Octanol/air (Koa) model: 2.22E+003 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 = 105.3116 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.219 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.587E+004 Log Koc: 4.413 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: 9.27 (estimated) Volatilization from Water: Henry LC: 5.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+005 hours (1.028E+004 days) Half-Life from Model Lake : 2.691E+006 hours (1.121E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0322 2.44 1000 Water 1.87 900 1000 Soil 29.4 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.19e+003 hr
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