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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