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CAS Number: 102-07-8
SMILES : O=C(Nc(cccc1)c1)Nc(cccc2)c2
CHEM : Urea, N,N -diphenyl-
MOL FOR: C13 H12 N2 O1
MOL WT : 212.25
------------------------------ 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) = 2.97
Log Kow (Exper. database match) = 3.00
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.98E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0093 (Modified Grain method)
MP (exp database): 239 deg C
BP (exp database): 262 deg C
VP (exp database): 7.53E-06 mm Hg (1.00E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000985 mm Hg (25 deg C, exp database VP )
: 0.131 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 103.7
log Kow used: 3.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 150 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 150 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.947 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Substituted Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-010 atm-m3/mole (1.13E-005 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: 1.880E-007 atm-m3/mole (1.905E-002 Pa-m3/mole)
VP: 6.98E-005 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (exp database)
Log Kaw used: -8.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9027
Biowin2 (Non-Linear Model) : 0.9732
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7741 (weeks )
Biowin4 (Primary Survey Model) : 3.5513 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1629
Biowin6 (MITI Non-Linear Model): 0.0831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3181
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): 0.131 Pa (0.000985 mm Hg)
Log Koa (Koawin est ): 11.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-005
Octanol/air (Koa) model: 0.0541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000824
Mackay model : 0.00182
Octanol/air (Koa) model: 0.812
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3159 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00132 (Junge-Pankow, Mackay avg)
0.812 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.2 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 339.7 L/kg (Kow method)
Log Koc: 2.531 (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 = 1.646 (BCF = 44.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8123 days (HL = 0.01541 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.817 (BCF = 6.568)
Log BAF Arnot-Gobas method (upper trophic) = 0.817 (BAF = 6.568)
log Kow used: 3.00 (expkow database)
Volatilization from Water:
Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.684E+006 hours (3.202E+005 days)
Half-Life from Model Lake : 8.383E+007 hours (3.493E+006 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 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 0.00194 3.01 1000
Water 16.9 360 1000
Soil 82.8 720 1000
Sediment 0.297 3.24e+003 0
Persistence Time: 772 hr