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CAS Number: 579-23-7
SMILES : O=C(C(=Cc(ccc(O)c1OC)c1)CCC2)C2=Cc(ccc(O)c3OC)c3
CHEM : VANILONE
MOL FOR: C22 H22 O5
MOL WT : 366.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.73E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.64E-010 (Modified Grain method)
MP (exp database): 178.5 deg C
Subcooled liquid VP: 1.08E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.316
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9339 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-018 atm-m3/mole (1.52E-013 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.000E-012 atm-m3/mole (1.013E-007 Pa-m3/mole)
VP: 2.73E-012 mm Hg (source: MPBPVP)
WS: 1.32 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -16.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0754
Biowin2 (Non-Linear Model) : 0.9751
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5305 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3804
Biowin6 (MITI Non-Linear Model): 0.1120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2771
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): 1.44E-008 Pa (1.08E-010 mm Hg)
Log Koa (Koawin est ): 20.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 208
Octanol/air (Koa) model: 6.05E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.6862 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.064 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.007 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.039E+004 L/kg (MCI method)
Log Koc: 4.702 (MCI method)
Koc : 7556 L/kg (Kow method)
Log Koc: 3.878 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.428 (BCF = 267.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7356 days (HL = 0.1838 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.876 (BCF = 75.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.876 (BAF = 75.08)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 1.5E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.472E+014 hours (3.113E+013 days)
Half-Life from Model Lake : 8.151E+015 hours (3.396E+014 days)
Removal In Wastewater Treatment:
Total removal: 38.89 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.50 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 3.12e-008 0.684 1000
Water 7.68 900 1000
Soil 70.9 1.8e+003 1000
Sediment 21.4 8.1e+003 0
Persistence Time: 2.32e+003 hr