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CAS Number: 3602-54-8

SMILES : CC(=O)c1c(cc(cc1OC)O)O

CHEM :

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ 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) = 1.57

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

Boiling Pt (deg C): 324.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.75E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00103 (Modified Grain method)

Subcooled liquid VP: 5.45E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00727 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9301

log Kow used: 1.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.2059e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 7.91E-012 atm-m3/mole (8.02E-007 Pa-m3/mole)

Group Method: 1.34E-013 atm-m3/mole (1.36E-008 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: 1.997E-010 atm-m3/mole (2.024E-005 Pa-m3/mole)

VP: 7.75E-006 mm Hg (source: MPBPVP)

WS: 9.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.57 (KowWin est)

Log Kaw used: -9.490 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.060

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0312

Biowin2 (Non-Linear Model) : 0.9826

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8287 (weeks )

Biowin4 (Primary Survey Model) : 3.7192 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6288

Biowin6 (MITI Non-Linear Model): 0.6634

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4336

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): 0.00727 Pa (5.45E-005 mm Hg)

Log Koa (Koawin est ): 11.060

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

Mackay model : 0.000413

Octanol/air (Koa) model: 0.0282

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0147

Mackay model : 0.032

Octanol/air (Koa) model: 0.693

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.2116 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0233 (Junge-Pankow, Mackay avg)

0.693 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 57.06 L/kg (MCI method)

Log Koc: 1.756 (MCI method)

Koc : 239.2 L/kg (Kow method)

Log Koc: 2.379 (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 = 0.119 (BCF = 1.314 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1211 days (HL = 0.007567 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.208 (BCF = 1.613)

Log BAF Arnot-Gobas method (upper trophic) = 0.208 (BAF = 1.613)

log Kow used: 1.57 (estimated)

Volatilization from Water:

Henry LC: 7.91E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.991E+007 hours (4.163E+006 days)

Half-Life from Model Lake : 1.09E+009 hours (4.541E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 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 0.000151 1.28 1000

Water 21.3 360 1000

Soil 78.6 720 1000

Sediment 0.089 3.24e+003 0

Persistence Time: 724 hr

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