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CAS Number: 94-75-7
SMILES : O=C(O)COc(c(cc(c1)CL)CL)c1
CHEM : Acetic acid, (2,4-dichlorophenoxy)-
MOL FOR: C8 H6 CL2 O3
MOL WT : 221.04
------------------------------ 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) = 2.62
Log Kow (Exper. database match) = 2.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00372 (Modified Grain method)
MP (exp database): 140.5 deg C
BP (exp database): 160 @ 0.4 mm Hg deg C
VP (exp database): 8.25E-05 mm Hg (1.10E-002 Pa) at 20 deg C
Subcooled liquid VP: 0.00114 mm Hg (20 deg C, exp database VP )
: 0.153 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 336.2
log Kow used: 2.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 677 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 679.77 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 : 9.21E-009 atm-m3/mole (9.33E-004 Pa-m3/mole)
Group Method: 5.48E-008 atm-m3/mole (5.55E-003 Pa-m3/mole)
Exper Database: 3.54E-08 atm-m3/mole (3.59E-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: 2.414E-008 atm-m3/mole (2.446E-003 Pa-m3/mole)
VP: 2.79E-005 mm Hg (source: MPBPVP)
WS: 336 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (exp database)
Log Kaw used: -5.839 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.649
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4821
Biowin2 (Non-Linear Model) : 0.2193
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6040 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5174
Biowin6 (MITI Non-Linear Model): 0.2599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1360
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): 0.152 Pa (0.00114 mm Hg)
Log Koa (Koawin est ): 8.649
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-005
Octanol/air (Koa) model: 0.000109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000712
Mackay model : 0.00158
Octanol/air (Koa) model: 0.00868
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6262 E-12 cm3/molecule-sec
Half-Life = 1.614 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.370 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00114 (Junge-Pankow, Mackay avg)
0.00868 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.63 L/kg (MCI method)
Log Koc: 1.472 (MCI method)
Koc : 58.34 L/kg (Kow method)
Log Koc: 1.766 (Kow method)
Experimental Log Koc: 1.66 (database)
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) = 1.0048 days (HL = 10.11 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.836 (BCF = 68.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.837 (BAF = 68.75)
log Kow used: 2.81 (expkow database)
Volatilization from Water:
Henry LC: 3.54E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.459E+004 hours (1025 days)
Half-Life from Model Lake : 2.684E+005 hours (1.118E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.37 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 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 0.297 38.7 1000
Water 27.2 900 1000
Soil 72.4 1.8e+003 1000
Sediment 0.0903 8.1e+003 0
Persistence Time: 1.19e+003 hr