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7-Ethyl-1,4-dimethylazulene
CCc1ccc(c-2ccc(c2c1)C)C
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
GXGJIOMUZAGVEH-UHFFFAOYSA-N
CSID:10268, http://www.chemspider.com/Chemical-Structure.10268.html (accessed 16:14, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.17 (Adapted Stein & Brown method) Melting Pt (deg C): 57.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00842 (Modified Grain method) Subcooled liquid VP: 0.0168 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): 0.2945 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.971E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: 1.015 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6593 Biowin2 (Non-Linear Model) : 0.5933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7897 (weeks ) Biowin4 (Primary Survey Model) : 3.5804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2425 Biowin6 (MITI Non-Linear Model): 0.1004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2557 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8140 BioHC Half-Life (days) : 6.5166 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.24 Pa (0.0168 mm Hg) Log Koa (Koawin est ): 4.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E-006 Octanol/air (Koa) model: 7.67E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.84E-005 Mackay model : 0.000107 Octanol/air (Koa) model: 6.14E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.9237 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.523 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.629999 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.178 Hrs Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7752 Log Koc: 3.889 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 = 3.546 (BCF = 3513) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 0.253 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392 hours Half-Life from Model Lake : 129.3 hours (5.389 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.15 percent Total biodegradation: 0.21 percent Total sludge adsorption: 57.93 percent Total to Air: 41.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0848 0.558 1000 Water 11.5 360 1000 Soil 51.3 720 1000 Sediment 37.2 3.24e+003 0 Persistence Time: 505 hr
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