Try beta.chemspider
1-Phenyl-1-hexanol
CCCCCC(c1ccccc1)O
InChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12-13H,2-3,5,10H2,1H3
SVCRDVHXRDRHCP-UHFFFAOYSA-N
CSID:191985, http://www.chemspider.com/Chemical-Structure.191985.html (accessed 18:12, May 21, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.22 (Adapted Stein & Brown method) Melting Pt (deg C): 36.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000426 (Modified Grain method) Subcooled liquid VP: 0.00054 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): 202.6 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.932E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -4.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0579 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2855 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9939 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5723 Biowin6 (MITI Non-Linear Model): 0.7278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4496 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): 0.072 Pa (0.00054 mm Hg) Log Koa (Koawin est ): 7.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-005 Octanol/air (Koa) model: 1.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0015 Mackay model : 0.00332 Octanol/air (Koa) model: 0.00154 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6729 E-12 cm3/molecule-sec Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 299.7 Log Koc: 2.477 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 = 1.312 (BCF = 20.52) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 8.96E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 873.8 hours (36.41 days) Half-Life from Model Lake : 9645 hours (401.9 days) Removal In Wastewater Treatment: Total removal: 12.20 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.97 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 13.7 1000 Water 26.6 208 1000 Soil 70.8 416 1000 Sediment 0.745 1.87e+003 0 Persistence Time: 293 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight