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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

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