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CAS Number: 331443-00-6

SMILES : Oc2cc(C=Cc1ccc(O)cc1)cc(O)c2O


MOL FOR: C14 H12 O4

MOL WT : 244.25

------------------------------ 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) = 3.03

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

Boiling Pt (deg C): 436.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 183.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.9E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.19E-007 (Modified Grain method)

Subcooled liquid VP: 3.96E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.28E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 252.5

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 189.08 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.45E-020 atm-m3/mole (1.47E-015 Pa-m3/mole)

Group Method: 1.12E-020 atm-m3/mole (1.13E-015 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: 1.133E-012 atm-m3/mole (1.148E-007 Pa-m3/mole)

VP: 8.9E-010 mm Hg (source: MPBPVP)

WS: 253 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -18.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.257

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0945

Biowin2 (Non-Linear Model) : 0.9599

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8849 (weeks )

Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3041

Biowin6 (MITI Non-Linear Model): 0.1426

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4393

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): 5.28E-006 Pa (3.96E-008 mm Hg)

Log Koa (Koawin est ): 21.257

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

Mackay model : 0.568

Octanol/air (Koa) model: 4.44E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.954

Mackay model : 0.978

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 256.9600 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 264.5600 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 29.970 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 29.109 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.966 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.731E+004 L/kg (MCI method)

Log Koc: 4.675 (MCI method)

Koc : 1856 L/kg (Kow method)

Log Koc: 3.268 (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 = 1.663 (BCF = 46.02 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1841 days (HL = 0.006545 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.065)

Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.065)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 1.12E-020 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.17E+016 hours (3.404E+015 days)

Half-Life from Model Lake : 8.913E+017 hours (3.714E+016 days)

Removal In Wastewater Treatment:

Total removal: 5.95 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.83 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 4.76e-012 0.685 1000

Water 12.3 360 1000

Soil 71.5 720 1000

Sediment 16.2 3.24e+003 0

Persistence Time: 920 hr

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