Methoxsalen C12H8O4 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) = 2.14
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: (in press)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.15E-006 (Modified Grain method)
 MP (exp database): 148 deg C
 Subcooled liquid VP: 3.83E-005 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): 706.2
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 47.6 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 92.623 mg/L
 Wat Sol (Exper. database match) = 47.60
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: -5.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.786
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9507
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8035 (weeks )
 Biowin4 (Primary Survey Model) : 3.8419 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6454
 Biowin6 (MITI Non-Linear Model): 0.6201
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6730
 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): 0.00511 Pa (3.83E-005 mm Hg)
 Log Koa (Koawin est ): 7.786
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000587 
 Octanol/air (Koa) model: 1.5E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0208 
 Mackay model : 0.0449 
 Octanol/air (Koa) model: 0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.3808 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.207 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 652.6
 Log Koc: 2.815 

 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 = 0.840 (BCF = 6.918)
 log Kow used: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 4E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.152E+004 hours (896.8 days)
 Half-Life from Model Lake : 2.349E+005 hours (9788 days)

 Removal In Wastewater Treatment:
 Total removal: 2.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 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 0.178 2.04 1000 
 Water 29.7 360 1000 
 Soil 70 720 1000 
 Sediment 0.105 3.24e+003 0 
 Persistence Time: 462 hr