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- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,2R)-1-Methyl-2-[(1E)-1-penten-1-yl]cyclopropane
C(=C/[C@@H]1C[C@@H]1C)\CCC
InChI=1S/C9H16/c1-3-4-5-6-9-7-8(9)2/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+/t8-,9+/m0/s1
BCEIXANNYCKFFW-VFPASMGPSA-N
CSID:9205011, http://www.chemspider.com/Chemical-Structure.9205011.html (accessed 05:13, Apr 24, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.88 (Adapted Stein & Brown method) Melting Pt (deg C): -50.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.135 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.569E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: 1.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.9564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2230 (weeks ) Biowin4 (Primary Survey Model) : 3.9376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4992 Biowin6 (MITI Non-Linear Model): 0.4680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2230 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5587 BioHC Half-Life (days) : 3.6202 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 723 Pa (5.42 mm Hg) Log Koa (Koawin est ): 3.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E-009 Octanol/air (Koa) model: 4.25E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-007 Mackay model : 3.32E-007 Octanol/air (Koa) model: 3.4E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.1779 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.7779 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.41E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 856.1 Log Koc: 2.933 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 = 2.601 (BCF = 398.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 0.276 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14 hours Half-Life from Model Lake : 105.9 hours (4.412 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 26.45 percent Total to Air: 72.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 1.42 1000 Water 48.3 360 1000 Soil 38.9 720 1000 Sediment 11.6 3.24e+003 0 Persistence Time: 127 hr
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