1,1,7-Trimethyl-4-methylene-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene
CC1CC=C2C1C3C(C3(C)C)CCC2=C
InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,10,12-14H,1,5-6,8H2,2-4H3
WILLVGWOOMVDNT-UHFFFAOYSA-N
CSID:512383, http://www.chemspider.com/Chemical-Structure.512383.html (accessed 15:42, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.96 (Adapted Stein & Brown method) Melting Pt (deg C): 46.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0275 (Modified Grain method) Subcooled liquid VP: 0.0432 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): 0.08547 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.566E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: 1.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4673 Biowin2 (Non-Linear Model) : 0.1697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5399 (weeks-months) Biowin4 (Primary Survey Model) : 3.4024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3065 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1597 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5478 BioHC Half-Life (days) : 353.0079 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.76 Pa (0.0432 mm Hg) Log Koa (Koawin est ): 5.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E-007 Octanol/air (Koa) model: 2.65E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.88E-005 Mackay model : 4.17E-005 Octanol/air (Koa) model: 2.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.7002 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.303E+004 Log Koc: 4.362 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 = 3.953 (BCF = 8967) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 0.248 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.455 hours Half-Life from Model Lake : 135.1 hours (5.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.47 percent Total biodegradation: 0.29 percent Total sludge adsorption: 65.12 percent Total to Air: 33.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00887 0.227 1000 Water 3.75 900 1000 Soil 38 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight