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CAS Number: 574-84-5
SMILES : O=C1Oc2c(cc(c(c2O)O)OC)C=C1
CHEM : Fraxetin
MOL FOR: C10 H8 O5
MOL WT : 208.17
------------------------------ 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) = 0.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.65E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.21E-007 (Modified Grain method)
MP (exp database): 231 deg C
Subcooled liquid VP: 7.65E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000102 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.891e+004
log Kow used: 0.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75677 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-015 atm-m3/mole (4.51E-010 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: 6.735E-014 atm-m3/mole (6.825E-009 Pa-m3/mole)
VP: 4.65E-009 mm Hg (source: MPBPVP)
WS: 1.89E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.38 (KowWin est)
Log Kaw used: -12.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.120
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1862
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9340 (weeks )
Biowin4 (Primary Survey Model) : 3.9329 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7813
Biowin6 (MITI Non-Linear Model): 0.8113
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0253
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): 0.000102 Pa (7.65E-007 mm Hg)
Log Koa (Koawin est ): 13.120
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0294
Octanol/air (Koa) model: 3.24
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.515
Mackay model : 0.702
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 187.1246 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.686 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.608 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.5 L/kg (MCI method)
Log Koc: 2.148 (MCI method)
Koc : 28.79 L/kg (Kow method)
Log Koc: 1.459 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9513 days (HL = 0.001119 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.028 (BCF = 0.9384)
Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9384)
log Kow used: 0.38 (estimated)
Volatilization from Water:
Henry LC: 4.45E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.898E+011 hours (7.91E+009 days)
Half-Life from Model Lake : 2.071E+012 hours (8.629E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 9.64e-007 1.24 1000
Water 18.5 360 1000
Soil 81.4 720 1000
Sediment 0.136 3.24e+003 0
Persistence Time: 755 hr