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CAS Number: 24808-04-6

SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3ccc(cc3)O)O


MOL FOR: C15 H14 O5

MOL WT : 274.28

------------------------------ 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) = 1.66

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

Boiling Pt (deg C): 464.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.67E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 4.89E-009 (Modified Grain method)

Subcooled liquid VP: 2.3E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.06E-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): 8200

log Kow used: 1.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7061.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 6.85E-022 atm-m3/mole (6.94E-017 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: 1.615E-015 atm-m3/mole (1.637E-010 Pa-m3/mole)

VP: 3.67E-011 mm Hg (source: MPBPVP)

WS: 8.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.66 (KowWin est)

Log Kaw used: -19.553 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.213

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3097

Biowin2 (Non-Linear Model) : 0.9969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7892 (weeks )

Biowin4 (Primary Survey Model) : 3.7091 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4415

Biowin6 (MITI Non-Linear Model): 0.2950

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7672

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): 3.07E-007 Pa (2.3E-009 mm Hg)

Log Koa (Koawin est ): 21.213

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

Mackay model : 9.78

Octanol/air (Koa) model: 4.01E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 226.5372 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.567 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 : 1937 L/kg (MCI method)

Log Koc: 3.287 (MCI method)

Koc : 97.35 L/kg (Kow method)

Log Koc: 1.988 (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 = 0.759 (BCF = 5.743 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6493 days (HL = 0.002243 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.669)

Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.669)

log Kow used: 1.66 (estimated)

Volatilization from Water:

Henry LC: 6.85E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.416E+018 hours (5.898E+016 days)

Half-Life from Model Lake : 1.544E+019 hours (6.434E+017 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.94 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 5.96e-012 1.13 1000

Water 16 360 1000

Soil 83 720 1000

Sediment 1.02 3.24e+003 0

Persistence Time: 788 hr

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