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CAS Number: 117-39-5

SMILES : Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1

CHEM : 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-

MOL FOR: C15 H10 O7

MOL WT : 302.24

------------------------------ 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) = 1.48

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

Boiling Pt (deg C): 550.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 236.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.79E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.73E-013 (Modified Grain method)

MP (exp database): 316.5 deg C

Subcooled liquid VP: 5.32E-012 mm Hg (25 deg C, Mod-Grain method)

: 7.09E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2472

log Kow used: 1.48 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 60 mg/L (16 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 288.02 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 6.60E-021 atm-m3/mole (6.68E-016 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: 4.488E-019 atm-m3/mole (4.548E-014 Pa-m3/mole)

VP: 2.79E-015 mm Hg (source: MPBPVP)

WS: 2.47E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.48 (KowWin est)

Log Kaw used: -18.569 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.049

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3644

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8361 (weeks )

Biowin4 (Primary Survey Model) : 3.7548 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5851

Biowin6 (MITI Non-Linear Model): 0.3811

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6007

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): 7.09E-010 Pa (5.32E-012 mm Hg)

Log Koa (Koawin est ): 20.049

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

Mackay model : 4.23E+003

Octanol/air (Koa) model: 2.75E+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 = 239.2000 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.537 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

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 : 315.1 L/kg (MCI method)

Log Koc: 2.498 (MCI method)

Koc : 178.3 L/kg (Kow method)

Log Koc: 2.251 (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 = 0.058 (BCF = 1.142 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.0856 days (HL = 0.0008211 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.164 (BCF = 1.459)

Log BAF Arnot-Gobas method (upper trophic) = 0.164 (BAF = 1.459)

log Kow used: 1.48 (estimated)

Volatilization from Water:

Henry LC: 6.6E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.542E+017 hours (6.426E+015 days)

Half-Life from Model Lake : 1.682E+018 hours (7.01E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.87 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 3.08e-007 0.761 1000

Water 17.1 360 1000

Soil 82.6 720 1000

Sediment 0.232 3.24e+003 0

Persistence Time: 771 hr

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