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CAS Number: 122-88-3

SMILES : O=C(O)COc(ccc(c1)CL)c1

CHEM : Acetic acid, (4-chlorophenoxy)-

MOL FOR: C8 H7 CL1 O3

MOL WT : 186.60

------------------------------ 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) = 1.97

Log Kow (Exper. database match) = 2.25

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 307.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.88E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00651 (Modified Grain method)

MP (exp database): 164 deg C

Subcooled liquid VP: 0.00131 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1520

log Kow used: 2.25 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 957 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2822.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.24E-008 atm-m3/mole (1.26E-003 Pa-m3/mole)

Group Method: 6.43E-008 atm-m3/mole (6.52E-003 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: 7.883E-009 atm-m3/mole (7.987E-004 Pa-m3/mole)

VP: 4.88E-005 mm Hg (source: MPBPVP)

WS: 1.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.25 (exp database)

Log Kaw used: -6.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.545

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6809

Biowin2 (Non-Linear Model) : 0.7747

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8867 (weeks )

Biowin4 (Primary Survey Model) : 3.8759 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6219

Biowin6 (MITI Non-Linear Model): 0.5713

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4429

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): 0.175 Pa (0.00131 mm Hg)

Log Koa (Koawin est ): 8.545

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

Mackay model : 1.72E-005

Octanol/air (Koa) model: 8.61E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00062

Mackay model : 0.00137

Octanol/air (Koa) model: 0.00684

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.0716 E-12 cm3/molecule-sec

Half-Life = 0.966 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.593 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000996 (Junge-Pankow, Mackay avg)

0.00684 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.1 L/kg (MCI method)

Log Koc: 1.258 (MCI method)

Koc : 28.59 L/kg (Kow method)

Log Koc: 1.456 (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) = 0.0267 days (HL = 1.063 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.74)

log Kow used: 2.25 (expkow database)

Volatilization from Water:

Henry LC: 1.24E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.45E+004 hours (2687 days)

Half-Life from Model Lake : 7.037E+005 hours (2.932E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.55 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.46 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 0.226 23.2 1000

Water 28.1 360 1000

Soil 71.6 720 1000

Sediment 0.0729 3.24e+003 0

Persistence Time: 624 hr

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