Ethinamate C9H13NO2 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 53.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00659 (Modified Grain method)
 MP (exp database): 96 deg C
 BP (exp database): 120 @ 3 mm Hg deg C
 Subcooled liquid VP: 0.0321 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): 1418
 log Kow used: 1.93 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3629.2 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.022E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -6.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.123
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5636
 Biowin2 (Non-Linear Model) : 0.4801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5708 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6467 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3375
 Biowin6 (MITI Non-Linear Model): 0.4253
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0982
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.28 Pa (0.0321 mm Hg)
 Log Koa (Koawin est ): 8.123
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.01E-007 
 Octanol/air (Koa) model: 3.26E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.53E-005 
 Mackay model : 5.61E-005 
 Octanol/air (Koa) model: 0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.7652 E-12 cm3/molecule-sec
 Half-Life = 0.638 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.656 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.07E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 417.9
 Log Koc: 2.621 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.427E-006 L/mol-sec
 Kb Half-Life at pH 8: 9048.823 years 
 Kb Half-Life at pH 7: 9.049E+004 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.788 (BCF = 6.137)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.822E+004 hours (2009 days)
 Half-Life from Model Lake : 5.262E+005 hours (2.192E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 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 0.13 15.3 1000 
 Water 25.7 900 1000 
 Soil 74.1 1.8e+003 1000 
 Sediment 0.0915 8.1e+003 0 
 Persistence Time: 1.23e+003 hr