4,7-Dimethylazulene
Cc1ccc(c-2cccc2c1)C
InChI=1S/C12H12/c1-9-6-7-10(2)12-5-3-4-11(12)8-9/h3-8H,1-2H3
PLMWFCWWHSUWGR-UHFFFAOYSA-N
CSID:125862, http://www.chemspider.com/Chemical-Structure.125862.html (accessed 08:29, Apr 18, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.98 (Adapted Stein & Brown method) Melting Pt (deg C): 30.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.077 (Modified Grain method) Subcooled liquid VP: 0.0854 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): 3.082 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.169E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: 0.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6727 Biowin2 (Non-Linear Model) : 0.6848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8517 (weeks ) Biowin4 (Primary Survey Model) : 3.6209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2823 Biowin6 (MITI Non-Linear Model): 0.1414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2358 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8379 BioHC Half-Life (days) : 6.8843 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11.4 Pa (0.0854 mm Hg) Log Koa (Koawin est ): 3.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-007 Octanol/air (Koa) model: 1.49E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.52E-006 Mackay model : 2.11E-005 Octanol/air (Koa) model: 1.19E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.6707 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.606 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.207500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 46.872 Min Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4920 Log Koc: 3.692 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 = 2.746 (BCF = 557.3) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 0.122 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286 hours Half-Life from Model Lake : 119.2 hours (4.965 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.46 percent Total biodegradation: 0.12 percent Total sludge adsorption: 33.44 percent Total to Air: 64.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.181 0.384 1000 Water 29 360 1000 Soil 60.2 720 1000 Sediment 10.6 3.24e+003 0 Persistence Time: 211 hr
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