- Non-standard isotope
(~2~H_1_)Ethane
[2H]CC
InChI=1S/C2H6/c1-2/h1-2H3/i1D
OTMSDBZUPAUEDD-MICDWDOJSA-N
CSID:122143, http://www.chemspider.com/Chemical-Structure.122143.html (accessed 08:08, Mar 29, 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) = 1.32 Log Kow (Exper. database match) = 1.81 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -35.99 (Adapted Stein & Brown method) Melting Pt (deg C): -147.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E+004 (Mean VP of Antoine & Grain methods) MP (exp database): -182.8 deg C BP (exp database): -88.6 deg C VP (exp database): 3.15E+04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 938.6 log Kow used: 1.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 60.2 mg/L (25 deg C) Exper. Ref: MCAULIFFE,C (1966) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 383.29 mg/L Wat Sol (Exper. database match) = 60.20 Exper. Ref: MCAULIFFE,C (1966) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-001 atm-m3/mole Group Method: 4.25E-001 atm-m3/mole Exper Database: 5.00E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.204E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (exp database) Log Kaw used: 1.311 (exp database) Log Koa (KOAWIN v1.10 estimate): 0.499 Log Koa (experimental database): 0.420 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7332 Biowin2 (Non-Linear Model) : 0.9297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1327 (weeks ) Biowin4 (Primary Survey Model) : 3.8044 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6235 Biowin6 (MITI Non-Linear Model): 0.8451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6769 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4064 BioHC Half-Life (days) : 2.5494 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.2E+006 Pa (3.15E+004 mm Hg) Log Koa (Exp database): 0.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-013 Octanol/air (Koa) model: 6.46E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-011 Mackay model : 5.71E-011 Octanol/air (Koa) model: 5.17E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2720 E-12 cm3/molecule-sec Half-Life = 39.323 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.15E-011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 Log Koc: 1.155 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 = 0.694 (BCF = 4.94) log Kow used: 1.81 (expkow database) Volatilization from Water: Henry LC: 0.5 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.5602 hours (33.61 min) Half-Life from Model Lake : 52.09 hours (2.17 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.49 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.41 percent Total to Air: 99.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 55 958 1000 Water 44.3 360 1000 Soil 0.593 720 1000 Sediment 0.13 3.24e+003 0 Persistence Time: 139 hr
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