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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
Amides
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