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CAS Number: 481-53-8

SMILES : COc1c(OC)c(OC)c2C(=O)C=C(c3ccc(OC)cc3)Oc2c1OC

CHEM : Tangeretin

MOL FOR: C20 H20 O7

MOL WT : 372.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.18

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

Boiling Pt (deg C): 478.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 202.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.74E-007 (Modified Grain method)

Subcooled liquid VP: 9.77E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.3E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8.701

log Kow used: 3.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.12757 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 2.62E-014 atm-m3/mole (2.65E-009 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: 7.377E-011 atm-m3/mole (7.475E-006 Pa-m3/mole)

VP: 1.31E-009 mm Hg (source: MPBPVP)

WS: 8.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.18 (KowWin est)

Log Kaw used: -11.970 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.150

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3686

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0051 (months )

Biowin4 (Primary Survey Model) : 3.7510 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9346

Biowin6 (MITI Non-Linear Model): 0.7598

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6592

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): 1.3E-005 Pa (9.77E-008 mm Hg)

Log Koa (Koawin est ): 15.150

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

Mackay model : 0.23

Octanol/air (Koa) model: 347

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.893

Mackay model : 0.949

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 234.5630 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.547 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Fraction sorbed to airborne particulates (phi):

0.921 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.605E+004 L/kg (MCI method)

Log Koc: 4.935 (MCI method)

Koc : 980.6 L/kg (Kow method)

Log Koc: 2.991 (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 v3.00):

Log BCF from regression-based method = 1.181 (BCF = 15.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0788 days (HL = 0.8341 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.041 (BCF = 109.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 109.8)

log Kow used: 3.18 (estimated)

Volatilization from Water:

Henry LC: 2.62E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.312E+010 hours (1.797E+009 days)

Half-Life from Model Lake : 4.704E+011 hours (1.96E+010 days)

Removal In Wastewater Treatment:

Total removal: 7.55 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.41 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 1.18e-006 0.772 1000

Water 4.79 1.44e+003 1000

Soil 66.1 2.88e+003 1000

Sediment 29.1 1.3e+004 0

Persistence Time: 3.98e+003 hr

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