BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 79-43-6

SMILES : O=C(O)C(CL)CL

CHEM : Acetic acid, dichloro-

MOL FOR: C2 H2 CL2 O2

MOL WT : 128.94

------------------------------ 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) = 0.52

Log Kow (Exper. database match) = 0.92

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

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

Boiling Pt (deg C): 201.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00667 (Modified Grain method)

VP (Pa, 25 deg C) : 0.89 (Modified Grain method)

MP (exp database): 198 dec deg C

BP (exp database): 194 deg C

VP (exp database): 1.79E-01 mm Hg (2.39E+001 Pa) at 25 deg C

Subcooled liquid VP: 9.2 mm Hg (25 deg C, exp database VP )

: 1.23E+003 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 3.776e+004

log Kow used: 0.92 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.7383e+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 : 6.80E-008 atm-m3/mole (6.89E-003 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 8.38E-09 atm-m3/mole (8.49E-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: 2.997E-008 atm-m3/mole (3.037E-003 Pa-m3/mole)

VP: 0.00667 mm Hg (source: MPBPVP)

WS: 3.78E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.92 (exp database)

Log Kaw used: -6.465 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.385

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5361

Biowin2 (Non-Linear Model) : 0.1318

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9325 (weeks )

Biowin4 (Primary Survey Model) : 3.8461 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4612

Biowin6 (MITI Non-Linear Model): 0.1915

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8277

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): 1.23E+003 Pa (9.2 mm Hg)

Log Koa (Koawin est ): 7.385

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

Mackay model : 2.45E-009

Octanol/air (Koa) model: 5.96E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.83E-008

Mackay model : 1.96E-007

Octanol/air (Koa) model: 0.000476

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.7301 E-12 cm3/molecule-sec

Half-Life = 14.650 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.42E-007 (Junge-Pankow, Mackay avg)

0.000476 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.252 L/kg (MCI method)

Log Koc: 0.353 (MCI method)

Koc : 4.62 L/kg (Kow method)

Log Koc: 0.665 (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) = -0.6744 days (HL = 0.2117 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.226 (BCF = 1.682)

Log BAF Arnot-Gobas method (upper trophic) = 0.226 (BAF = 1.682)

log Kow used: 0.92 (expkow database)

Volatilization from Water:

Henry LC: 8.38E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 7.934E+004 hours (3306 days)

Half-Life from Model Lake : 8.656E+005 hours (3.607E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.188 352 1000

Water 36.5 360 1000

Soil 63.2 720 1000

Sediment 0.0703 3.24e+003 0

Persistence Time: 588 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy