- 2 of 2 defined stereocentres
cis-Octahydropentalene
C1C[C@@H]2[C@H](C1)CCC2
InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2/t7-,8+
AEBWATHAIVJLTA-OCAPTIKFSA-N
CSID:10228460, http://www.chemspider.com/Chemical-Structure.10228460.html (accessed 09:49, Dec 11, 2023)
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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.93 (Adapted Stein & Brown method) Melting Pt (deg C): -50.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32 (Mean VP of Antoine & Grain methods) MP (exp database): <-80 deg C BP (exp database): 139 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 56.75 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-001 atm-m3/mole Group Method: 6.43E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.126E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: 0.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6951 Biowin2 (Non-Linear Model) : 0.8090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9556 (weeks ) Biowin4 (Primary Survey Model) : 3.6887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5275 Biowin6 (MITI Non-Linear Model): 0.6235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1949 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.6585 BioHC Half-Life (days) : 45.5506 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.03E+003 Pa (7.69 mm Hg) Log Koa (Koawin est ): 2.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-009 Octanol/air (Koa) model: 4.92E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-007 Mackay model : 2.34E-007 Octanol/air (Koa) model: 3.94E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3835 E-12 cm3/molecule-sec Half-Life = 1.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.7E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540.1 Log Koc: 2.732 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 = 1.775 (BCF = 59.56) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 0.198 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074 hours Half-Life from Model Lake : 99.74 hours (4.156 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.74 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.89 percent Total to Air: 94.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 22.6 23.3 1000 Water 67.8 360 1000 Soil 7.98 720 1000 Sediment 1.69 3.24e+003 0 Persistence Time: 90.7 hr
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