Formaldehyde CH2O 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) = 0.35
 Log Kow (Exper. database match) = 0.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 9.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -110.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.49E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92 deg C
 BP (exp database): -19.1 deg C
 VP (exp database): 3.89E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.702e+004
 log Kow used: 0.35 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4e+005 mg/L (20 deg C)
 Exper. Ref: PICKRELL,JA ET AL. (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9694e+005 mg/L
 Wat Sol (Exper. database match) = 400000.00
 Exper. Ref: PICKRELL,JA ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.29E-005 atm-m3/mole
 Group Method: 6.14E-005 atm-m3/mole
 Exper Database: 3.37E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.267E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.35 (exp database)
 Log Kaw used: -4.861 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.211
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0179
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1551 (weeks )
 Biowin4 (Primary Survey Model) : 4.0011 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0342
 Biowin6 (MITI Non-Linear Model): 0.9879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9587
 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): 5.19E+005 Pa (3.89E+003 mm Hg)
 Log Koa (Koawin est ): 5.211
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.78E-012 
 Octanol/air (Koa) model: 3.99E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.09E-010 
 Mackay model : 4.63E-010 
 Octanol/air (Koa) model: 3.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1300 E-12 cm3/molecule-sec
 Half-Life = 1.316 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.787 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.36E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.35 (expkow database)

 Volatilization from Water:
 Henry LC: 3.37E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 952.6 hours (39.69 days)
 Half-Life from Model Lake : 1.044E+004 hours (434.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.13 27.4 1000 
 Water 44.2 360 1000 
 Soil 53.5 720 1000 
 Sediment 0.0826 3.24e+003 0 
 Persistence Time: 390 hr