7-Isopropylidene-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene
CC1CCC(=C(C)C)CC2=C1CCC2C
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3
GIBQERSGRNPMEH-UHFFFAOYSA-N
CSID:6683, http://www.chemspider.com/Chemical-Structure.6683.html (accessed 07:11, Apr 16, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.40 (Adapted Stein & Brown method) Melting Pt (deg C): 36.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) Subcooled liquid VP: 0.0166 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): 0.03035 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47797 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]: 1.152E-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) : 0.2293 Biowin6 (MITI Non-Linear Model): 0.0853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0034 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1822 BioHC Half-Life (days) : 15.2127 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.21 Pa (0.0166 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.9E-005 Mackay model : 0.000108 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.9394 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.87E-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 = 4.349 (BCF = 2.232e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 0.115 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.466 hours Half-Life from Model Lake : 135.9 hours (5.661 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.90 percent Total biodegradation: 0.55 percent Total sludge adsorption: 80.50 percent Total to Air: 14.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00455 0.207 1000 Water 2.49 900 1000 Soil 32.8 1.8e+003 1000 Sediment 64.7 8.1e+003 0 Persistence Time: 2.55e+003 hr
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