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CAS Num: 008001-76-1

SMILES : Oc1cc(O)c(CC(O)C(c3cc(O)c(O)cc3)O2)c2c1

CHEM : Catechu (resin)

MOL FOR: C15 H14 O6

MOL WT : 290.27

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.18

Log Kow (Exper. database match) = 0.51

Exper. Ref: PERRISSOUD,D & TESTA,B (1986)

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

Boiling Pt (deg C): 498.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.55E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.27E-010 (Modified Grain method)

MP (exp database): 240 dec deg C

Subcooled liquid VP: 2.02E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.69E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.311e+004

log Kow used: 0.51 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4671.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 7.12E-026 atm-m3/mole (7.22E-021 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: 5.780E-018 atm-m3/mole (5.856E-013 Pa-m3/mole)

VP: 9.55E-013 mm Hg (source: MPBPVP)

WS: 6.31E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.51 (exp database)

Log Kaw used: -23.536 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4179

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8102 (weeks )

Biowin4 (Primary Survey Model) : 3.7257 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4499

Biowin6 (MITI Non-Linear Model): 0.2760

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9434

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): 2.69E-008 Pa (2.02E-010 mm Hg)

Log Koa (Koawin est ): 24.046

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

Mackay model : 111

Octanol/air (Koa) model: 2.73E+011

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 = 226.6772 E-12 cm3/molecule-sec

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

Half-Life = 0.566 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 2538 L/kg (MCI method)

Log Koc: 3.405 (MCI method)

Koc : 33.04 L/kg (Kow method)

Log Koc: 1.519 (Kow method)

Experimental Log Koc: 2.03 (database)

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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.7814 days (HL = 0.0001654 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9542)

Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9542)

log Kow used: 0.51 (expkow database)

Volatilization from Water:

Henry LC: 7.12E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.401E+022 hours (5.837E+020 days)

Half-Life from Model Lake : 1.528E+023 hours (6.368E+021 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 1.63e-014 1.13 1000

Water 15.9 360 1000

Soil 82.8 720 1000

Sediment 1.29 3.24e+003 0

Persistence Time: 791 hr

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