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CAS Number: 2092-49-1

SMILES : COc1c(c(cc(c1)C(=O))c2cc(cc(c2O)OC)C(=O))O

CHEM : 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyd

e

MOL FOR: C16 H14 O6

MOL WT : 302.29

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.88

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

Boiling Pt (deg C): 483.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.88E-009 (Modified Grain method)

Subcooled liquid VP: 1.74E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.31E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 294.8

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 71.084 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Poly)

Phenols, Poly

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

Bond Method : 9.74E-020 atm-m3/mole (9.87E-015 Pa-m3/mole)

Group Method: 1.17E-016 atm-m3/mole (1.19E-011 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.914E-014 atm-m3/mole (2.953E-009 Pa-m3/mole)

VP: 2.16E-011 mm Hg (source: MPBPVP)

WS: 295 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -17.400 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.280

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6683

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5723 (weeks-months)

Biowin4 (Primary Survey Model) : 4.0385 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1882

Biowin6 (MITI Non-Linear Model): 0.9686

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0578

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): 2.32E-007 Pa (1.74E-009 mm Hg)

Log Koa (Koawin est ): 19.280

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

Mackay model : 12.9

Octanol/air (Koa) model: 4.68E+006

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 = 61.7850 E-12 cm3/molecule-sec

Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.077 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.78 L/kg (MCI method)

Log Koc: 1.338 (MCI method)

Koc : 89.53 L/kg (Kow method)

Log Koc: 1.952 (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 = 0.908 (BCF = 8.09 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3017 days (HL = 0.04993 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.717 (BCF = 5.214)

Log BAF Arnot-Gobas method (upper trophic) = 0.717 (BAF = 5.214)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 1.17E-016 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.7E+012 hours (3.625E+011 days)

Half-Life from Model Lake : 9.491E+013 hours (3.955E+012 days)

Removal In Wastewater Treatment:

Total removal: 2.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 8.6e-007 4.15 1000

Water 28.4 900 1000

Soil 71.5 1.8e+003 1000

Sediment 0.0836 8.1e+003 0

Persistence Time: 1.29e+003 hr

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