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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