veratraldehyde C9H10O3 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) = 1.36
 Log Kow (Exper. database match) = 1.22
 Exper. Ref: Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 258.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00365 (Modified Grain method)
 MP (exp database): 43 deg C
 BP (exp database): 281 deg C
 Subcooled liquid VP: 0.00532 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): 5820
 log Kow used: 1.22 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6320 mg/L (25 deg C)
 Exper. Ref: JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1778.2 mg/L
 Wat Sol (Exper. database match) = 6320.00
 Exper. Ref: JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.70E-008 atm-m3/mole
 Group Method: 1.86E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.22 (exp database)
 Log Kaw used: -5.716 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.936
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2169
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9589 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0451
 Biowin6 (MITI Non-Linear Model): 0.9712
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8692
 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): 0.709 Pa (0.00532 mm Hg)
 Log Koa (Koawin est ): 6.936
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.23E-006 
 Octanol/air (Koa) model: 2.12E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000153 
 Mackay model : 0.000338 
 Octanol/air (Koa) model: 0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.9722 E-12 cm3/molecule-sec
 Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.589 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.9
 Log Koc: 1.228 

 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 = 0.239 (BCF = 1.735)
 log Kow used: 1.22 (expkow database)

 Volatilization from Water:
 Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 41.89 hours (1.746 days)
 Half-Life from Model Lake : 565.1 hours (23.55 days)

 Removal In Wastewater Treatment:
 Total removal: 2.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 1.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.982 9.18 1000 
 Water 46.7 900 1000 
 Soil 52.2 1.8e+003 1000 
 Sediment 0.104 8.1e+003 0 
 Persistence Time: 535 hr