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CAS Number: 53-19-0
SMILES : CLC(CL)C(c1ccc(CL)cc1)c2ccccc2CL
CHEM : Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]-
MOL FOR: C14 H10 CL4
MOL WT : 320.05
------------------------------ 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) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.69E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00225 (Modified Grain method)
MP (exp database): 77 deg C
VP (exp database): 1.94E-06 mm Hg (2.59E-004 Pa) at 30 deg C
Subcooled liquid VP: 6.34E-006 mm Hg (30 deg C, exp database VP )
: 0.000845 Pa (30 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09024
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.1 mg/L (25 deg C)
Exper. Ref: BIGGAR,JW & RIGGS,RI (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.019983 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-005 atm-m3/mole (4.40E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.17E-06 atm-m3/mole (8.28E-001 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: 7.887E-005 atm-m3/mole (7.991E+000 Pa-m3/mole)
VP: 1.69E-005 mm Hg (source: MPBPVP)
WS: 0.0902 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: -3.476 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.346
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0622
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6575 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7856 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2202
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0084
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): 0.000845 Pa (6.34E-006 mm Hg)
Log Koa (Koawin est ): 9.346
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00355
Octanol/air (Koa) model: 0.000545
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.114
Mackay model : 0.221
Octanol/air (Koa) model: 0.0417
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3442 E-12 cm3/molecule-sec
Half-Life = 2.462 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.546 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.167 (Junge-Pankow, Mackay avg)
0.0417 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.199E+005 L/kg (MCI method)
Log Koc: 5.079 (MCI method)
Koc : 1.242E+005 L/kg (Kow method)
Log Koc: 5.094 (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 = 3.542 (BCF = 3486 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7240 days (HL = 52.97 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.957 (BCF = 9067)
Log BAF Arnot-Gobas method (upper trophic) = 5.316 (BAF = 2.072e+005)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 8.17E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 130 hours (5.418 days)
Half-Life from Model Lake : 1569 hours (65.35 days)
Removal In Wastewater Treatment:
Total removal: 91.51 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.74 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.218 59.1 1000
Water 2.87 4.32e+003 1000
Soil 60.6 8.64e+003 1000
Sediment 36.3 3.89e+004 0
Persistence Time: 7e+003 hr