Non-2-enal C9H16O 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) = 3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 202.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.317 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 101 @ 16 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 204.9
 log Kow used: 3.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 584.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.31E-004 atm-m3/mole
 Group Method: 1.28E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.855E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -2.025 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.085
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0738
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2099 (weeks )
 Biowin4 (Primary Survey Model) : 4.1111 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9662
 Biowin6 (MITI Non-Linear Model): 0.9691
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5443
 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): 38.7 Pa (0.29 mm Hg)
 Log Koa (Koawin est ): 5.085
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.76E-008 
 Octanol/air (Koa) model: 2.99E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.8E-006 
 Mackay model : 6.21E-006 
 Octanol/air (Koa) model: 2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.7581 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 45.3421 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 4.5E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 108.8
 Log Koc: 2.036 

 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 = 1.654 (BCF = 45.05)
 log Kow used: 3.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.625 hours
 Half-Life from Model Lake : 171.6 hours (7.149 days)

 Removal In Wastewater Treatment:
 Total removal: 11.79 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.90 percent
 Total to Air: 5.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.797 5.89 1000 
 Water 21.6 360 1000 
 Soil 77.2 720 1000 
 Sediment 0.404 3.24e+003 0 
 Persistence Time: 418 hr