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CAS Number: 101-20-2

SMILES : O=C(Nc(ccc(c1)CL)c1)Nc(ccc(c2CL)CL)c2

CHEM : Urea, N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-

MOL FOR: C13 H9 CL3 N2 O1

MOL WT : 315.59

------------------------------ 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) = 4.90

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

Boiling Pt (deg C): 434.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 182.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.61E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.82E-007 (Modified Grain method)

MP (exp database): 255.6 deg C

Subcooled liquid VP: 1.18E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000158 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6479

log Kow used: 4.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.024319 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Substituted Ureas


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

Bond Method : 4.52E-011 atm-m3/mole (4.58E-006 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.314E-009 atm-m3/mole (2.344E-004 Pa-m3/mole)

VP: 3.61E-009 mm Hg (source: MPBPVP)

WS: 0.648 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.90 (KowWin est)

Log Kaw used: -8.733 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.633

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0500

Biowin2 (Non-Linear Model) : 0.0005

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8820 (months )

Biowin4 (Primary Survey Model) : 2.8964 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1507

Biowin6 (MITI Non-Linear Model): 0.0017

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0387

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): 0.000157 Pa (1.18E-006 mm Hg)

Log Koa (Koawin est ): 13.633

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

Mackay model : 0.0191

Octanol/air (Koa) model: 10.5

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.408

Mackay model : 0.604

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.2164 E-12 cm3/molecule-sec

Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.050 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.506 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4057 L/kg (MCI method)

Log Koc: 3.608 (MCI method)

Koc : 5326 L/kg (Kow method)

Log Koc: 3.726 (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 = 2.901 (BCF = 796.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0480 days (HL = 1.117 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.643 (BCF = 439.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.645 (BAF = 441.7)

log Kow used: 4.90 (estimated)

Volatilization from Water:

Henry LC: 4.52E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.301E+007 hours (9.588E+005 days)

Half-Life from Model Lake : 2.51E+008 hours (1.046E+007 days)

Removal In Wastewater Treatment:

Total removal: 74.28 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 73.63 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 0.00167 12.1 1000

Water 8.53 1.44e+003 1000

Soil 89 2.88e+003 1000

Sediment 2.52 1.3e+004 0

Persistence Time: 2.91e+003 hr

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