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CAS Number: 641-38-3

SMILES : Oc(cc(C)c1c(cc(O)c2)c3c2O)cc1OC3(=O)

CHEM : 6H-DIBENZO[B,D]PYRAN-6-ONE, 3,7,9-TRIHYDROXY-1-METHYL-

MOL FOR: C14 H10 O5

MOL WT : 258.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.35

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 485.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.86E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.48E-009 (Modified Grain method)

Subcooled liquid VP: 1.53E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.04E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 61.89

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38.404 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.00E-015 atm-m3/mole (7.09E-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: 1.021E-013 atm-m3/mole (1.035E-008 Pa-m3/mole)

VP: 1.86E-011 mm Hg (source: MPBPVP)

WS: 61.9 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -12.543 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.893

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2009

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8630 (weeks )

Biowin4 (Primary Survey Model) : 3.7547 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5546

Biowin6 (MITI Non-Linear Model): 0.4428

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4966

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): 2.04E-007 Pa (1.53E-009 mm Hg)

Log Koa (Koawin est ): 14.893

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 14.7

Octanol/air (Koa) model: 192

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4883 L/kg (MCI method)

Log Koc: 3.689 (MCI method)

Koc : 457 L/kg (Kow method)

Log Koc: 2.660 (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 = 1.217 (BCF = 16.49 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.6552 days (HL = 0.0002212 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.524 (BCF = 3.346)

Log BAF Arnot-Gobas method (upper trophic) = 0.524 (BAF = 3.346)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 7E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.344E+011 hours (5.6E+009 days)

Half-Life from Model Lake : 1.466E+012 hours (6.109E+010 days)

Removal In Wastewater Treatment:

Total removal: 2.73 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.64 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 9.4e-005 1.28 1000

Water 15.6 360 1000

Soil 82.1 720 1000

Sediment 2.34 3.24e+003 0

Persistence Time: 799 hr

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