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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

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