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CAS Num: 000079-11-8

SMILES : O=C(O)CCL

CHEM : Acetic acid, chloro-

MOL FOR: C2 H3 CL1 O2

MOL WT : 94.50

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.34

Log Kow (Exper. database match) = 0.22

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

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

Boiling Pt (deg C): 181.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.247 (Modified Grain method)

VP (Pa, 25 deg C) : 32.9 (Modified Grain method)

MP (exp database): 63 deg C

BP (exp database): 189.3 deg C

VP (exp database): 6.50E-02 mm Hg (8.67E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.154 mm Hg (25 deg C, exp database VP )

: 20.6 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.953e+005

log Kow used: 0.22 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8.58e+005 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.8124e+005 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 : 1.93E-007 atm-m3/mole (1.95E-002 Pa-m3/mole)

Group Method: 8.88E-008 atm-m3/mole (9.00E-003 Pa-m3/mole)

Exper Database: 9.26E-09 atm-m3/mole (9.38E-004 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: 1.573E-007 atm-m3/mole (1.593E-002 Pa-m3/mole)

VP: 0.247 mm Hg (source: MPBPVP)

WS: 1.95E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.22 (exp database)

Log Kaw used: -6.422 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.642

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6639

Biowin2 (Non-Linear Model) : 0.6123

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1818 (weeks )

Biowin4 (Primary Survey Model) : 3.9964 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6627

Biowin6 (MITI Non-Linear Model): 0.6732

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0342

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): 20.5 Pa (0.154 mm Hg)

Log Koa (Koawin est ): 6.642

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

Mackay model : 1.46E-007

Octanol/air (Koa) model: 1.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.28E-006

Mackay model : 1.17E-005

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

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.7862 E-12 cm3/molecule-sec

Half-Life = 13.605 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.48E-006 (Junge-Pankow, Mackay avg)

8.61E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.44 L/kg (MCI method)

Log Koc: 0.158 (MCI method)

Koc : 1.894 L/kg (Kow method)

Log Koc: 0.277 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9465 days (HL = 0.1131 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)

Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)

log Kow used: 0.22 (expkow database)

Volatilization from Water:

Henry LC: 9.26E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 6.146E+004 hours (2561 days)

Half-Life from Model Lake : 6.706E+005 hours (2.794E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.21 326 1000

Water 37.4 360 1000

Soil 62.3 720 1000

Sediment 0.0708 3.24e+003 0

Persistence Time: 581 hr

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