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CAS Number: 35815-06-6

SMILES : COc1cc(c2c(c1)OC(C(C2(=O))O)c3ccc(cc3)O)O

CHEM :

MOL FOR: C16 H14 O6

MOL WT : 302.29

------------------------------ 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) = 1.64

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

Boiling Pt (deg C): 485.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.22E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 8.29E-010 (Modified Grain method)

Subcooled liquid VP: 5.12E-010 mm Hg (25 deg C, Mod-Grain method)

: 6.82E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5875

log Kow used: 1.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2561e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Ketone alcohols

Phenols, Poly

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

Bond Method : 2.60E-015 atm-m3/mole (2.63E-010 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: 4.211E-016 atm-m3/mole (4.267E-011 Pa-m3/mole)

VP: 6.22E-012 mm Hg (source: MPBPVP)

WS: 5.88E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.64 (KowWin est)

Log Kaw used: -12.973 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.613

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2646

Biowin2 (Non-Linear Model) : 0.9966

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6652 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7525 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6630

Biowin6 (MITI Non-Linear Model): 0.5330

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5148

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): 6.83E-008 Pa (5.12E-010 mm Hg)

Log Koa (Koawin est ): 14.613

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

Mackay model : 43.9

Octanol/air (Koa) model: 101

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 253.6660 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.506 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 : 119.9 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 115.3 L/kg (Kow method)

Log Koc: 2.062 (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 = 0.161 (BCF = 1.449 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1003 days (HL = 0.007938 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.239 (BCF = 1.732)

Log BAF Arnot-Gobas method (upper trophic) = 0.239 (BAF = 1.732)

log Kow used: 1.64 (estimated)

Volatilization from Water:

Henry LC: 2.6E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.915E+011 hours (1.631E+010 days)

Half-Life from Model Lake : 4.271E+012 hours (1.78E+011 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 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 5.1e-005 1.01 1000

Water 16.4 900 1000

Soil 83.5 1.8e+003 1000

Sediment 0.126 8.1e+003 0

Persistence Time: 1.63e+003 hr

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