7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene
CC1CCC(CC2=C1CCC2C)C(=C)C
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3
ADIDQIZBYUABQK-UHFFFAOYSA-N
CSID:96423, http://www.chemspider.com/Chemical-Structure.96423.html (accessed 12:33, Mar 29, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.08 (Adapted Stein & Brown method) Melting Pt (deg C): 26.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0245 (Modified Grain method) Subcooled liquid VP: 0.025 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): 0.03356 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.963E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.5267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.0784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0314 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2930 BioHC Half-Life (days) : 19.6348 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.33 Pa (0.025 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.25E-005 Mackay model : 7.2E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6669 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.955 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+004 Log Koc: 4.395 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 = 4.309 (BCF = 2.039e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 0.196 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.463 hours Half-Life from Model Lake : 135.8 hours (5.659 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.89 percent Total biodegradation: 0.46 percent Total sludge adsorption: 75.18 percent Total to Air: 21.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0748 3.34 1000 Water 2.57 900 1000 Soil 32.7 1.8e+003 1000 Sediment 64.7 8.1e+003 0 Persistence Time: 2.49e+003 hr
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