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CAS Number: 106-46-7

SMILES : c(ccc(c1)CL)(c1)CL

CHEM : Benzene, 1,4-dichloro-

MOL FOR: C6 H4 CL2

MOL WT : 147.00

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.28

Log Kow (Exper. database match) = 3.44

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

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

Boiling Pt (deg C): 174.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.66 (Modified Grain method)

VP (Pa, 25 deg C) : 88 (Modified Grain method)

MP (exp database): 52.09 deg C

BP (exp database): 174 deg C

VP (exp database): 1.74E+00 mm Hg (2.32E+002 Pa) at 25 deg C

Subcooled liquid VP: 3.22 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 90.24

log Kow used: 3.44 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 81.3 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 104.13 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.96E-003 atm-m3/mole (3.00E+002 Pa-m3/mole)

Group Method: 3.88E-003 atm-m3/mole (3.93E+002 Pa-m3/mole)

Exper Database: 2.41E-03 atm-m3/mole (2.44E+002 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: 1.415E-003 atm-m3/mole (1.433E+002 Pa-m3/mole)

VP: 0.66 mm Hg (source: MPBPVP)

WS: 90.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.44 (exp database)

Log Kaw used: -1.006 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.446

Log Koa (experimental database): 4.460

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3127

Biowin2 (Non-Linear Model) : 0.0427

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4611 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3050 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3200

Biowin6 (MITI Non-Linear Model): 0.1576

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3502

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): 429 Pa (3.22 mm Hg)

Log Koa (Exp database): 4.460

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

Mackay model : 6.99E-009

Octanol/air (Koa) model: 7.08E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.52E-007

Mackay model : 5.59E-007

Octanol/air (Koa) model: 5.66E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.4005 E-12 cm3/molecule-sec

Half-Life = 26.708 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.06E-007 (Junge-Pankow, Mackay avg)

5.66E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 375.3 L/kg (MCI method)

Log Koc: 2.574 (MCI method)

Koc : 966.4 L/kg (Kow method)

Log Koc: 2.985 (Kow method)

Experimental Log Koc: 2.65 (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 = 1.937 (BCF = 86.44 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5367 days (HL = 3.441 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.443 (BCF = 277)

Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 281.3)

log Kow used: 3.44 (expkow database)

Volatilization from Water:

Henry LC: 0.00241 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.532 hours

Half-Life from Model Lake : 118.4 hours (4.932 days)

Removal In Wastewater Treatment:

Total removal: 53.48 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 8.95 percent

Total to Air: 44.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 18.3 802 1000

Water 22.1 900 1000

Soil 59.2 1.8e+003 1000

Sediment 0.462 8.1e+003 0

Persistence Time: 384 hr

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