- Double-bond stereo
2-[(1E)-1-Octen-1-yl]succinic acid
O=C(O)C(/C=C/CCCCCC)CC(=O)O
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16)/b8-7+
KCYQMQGPYWZZNJ-BQYQJAHWSA-N
CSID:9451246, http://www.chemspider.com/Chemical-Structure.9451246.html (accessed 07:28, Sep 25, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.84 (Adapted Stein & Brown method) Melting Pt (deg C): 137.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method) Subcooled liquid VP: 2.56E-005 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): 264.8 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.155E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -8.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8927 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7222 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5586 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6539 Biowin6 (MITI Non-Linear Model): 0.6809 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6554 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00341 Pa (2.56E-005 mm Hg) Log Koa (Koawin est ): 11.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000879 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0308 Mackay model : 0.0657 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7953 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.3953 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.725 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): 0.0482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 794 Log Koc: 2.900 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 = 0.500 (BCF = 3.162) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 4.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.927E+007 hours (8.03E+005 days) Half-Life from Model Lake : 2.102E+008 hours (8.76E+006 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0014 1.36 1000 Water 19 208 1000 Soil 80.8 416 1000 Sediment 0.201 1.87e+003 0 Persistence Time: 460 hr
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