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CAS Number: 1429-30-7

SMILES : COc1cc(cc(c1O)O)c2c(cc3c(cc(cc3o2(CL))O)O)O

CHEM :

MOL FOR: C16 H13 CL1 O7

MOL WT : 352.73

------------------------------ 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) = 2.61

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

Boiling Pt (deg C): 564.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 242.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 4.11E-012 (Modified Grain method)

Subcooled liquid VP: 7.04E-012 mm Hg (25 deg C, Mod-Grain method)

: 9.38E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 134.5

log Kow used: 2.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.508 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : Incomplete

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: 1.063E-016 atm-m3/mole (1.077E-011 Pa-m3/mole)

VP: 3.08E-014 mm Hg (source: MPBPVP)

WS: 135 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2906

Biowin2 (Non-Linear Model) : 0.9918

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6435 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6144 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2206

Biowin6 (MITI Non-Linear Model): 0.0365

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8610

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): 9.39E-010 Pa (7.04E-012 mm Hg)

Log Koa (): not available

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

Mackay model : 3.2E+003

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 401.5296 E-12 cm3/molecule-sec

Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.179 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)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.204E+005 L/kg (MCI method)

Log Koc: 5.343 (MCI method)

Koc : 1815 L/kg (Kow method)

Log Koc: 3.259 (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 = 1.387 (BCF = 24.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.0798 days (HL = 8.322e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.585 (BCF = 3.848)

Log BAF Arnot-Gobas method (upper trophic) = 0.585 (BAF = 3.848)

log Kow used: 2.61 (estimated)

Volatilization from Water:

Henry LC: 1.06E-016 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.035E+013 hours (4.311E+011 days)

Half-Life from Model Lake : 1.129E+014 hours (4.703E+012 days)

Removal In Wastewater Treatment:

Total removal: 3.45 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.34 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 9.63e-005 0.639 1000

Water 4.26 900 1000

Soil 53.6 1.8e+003 1000

Sediment 42.2 8.1e+003 0

Persistence Time: 3.06e+003 hr

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