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CAS Number: 24699-16-9

SMILES : c1c2c(cc(c1O)O)Oc3c(C2(=O))c(cc(c3C4C(C(C(C(O4)CO)O)O)O)O)O

CHEM :

MOL FOR: C19 H18 O11

MOL WT : 422.35

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.17

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

Boiling Pt (deg C): 711.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 311.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.26E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 9.68E-020 (Modified Grain method)

Subcooled liquid VP: 1.2E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.6E-016 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 467.8

log Kow used: 0.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.13E-031 atm-m3/mole (1.15E-026 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: 8.625E-025 atm-m3/mole (8.739E-020 Pa-m3/mole)

VP: 7.26E-022 mm Hg (source: MPBPVP)

WS: 468 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.17 (KowWin est)

Log Kaw used: -29.335 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.505

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4360

Biowin2 (Non-Linear Model) : 0.9702

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0420 (weeks )

Biowin4 (Primary Survey Model) : 3.9601 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7856

Biowin6 (MITI Non-Linear Model): 0.2473

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1495

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): 1.6E-016 Pa (1.2E-018 mm Hg)

Log Koa (Koawin est ): 29.505

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

Mackay model : 1.87E+010

Octanol/air (Koa) model: 7.85E+016

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 = 268.4181 E-12 cm3/molecule-sec

Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.691 Min

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 : 898 L/kg (MCI method)

Log Koc: 2.953 (MCI method)

Koc : 9.303 L/kg (Kow method)

Log Koc: 0.969 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.7220 days (HL = 1.897e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9215)

Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9215)

log Kow used: 0.17 (estimated)

Volatilization from Water:

Henry LC: 1.13E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.065E+028 hours (4.437E+026 days)

Half-Life from Model Lake : 1.162E+029 hours (4.84E+027 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 3.58e-012 0.956 1000

Water 16.3 360 1000

Soil 83.2 720 1000

Sediment 0.526 3.24e+003 0

Persistence Time: 782 hr

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