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CAS Num: 000057-13-6
SMILES : O=C(N)N
CHEM : Urea
MOL FOR: C1 H4 N2 O1
MOL WT : 60.06
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.56
Log Kow (Exper. database match) = -2.11
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 158.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.208 (Modified Grain method)
VP (Pa, 25 deg C) : 27.8 (Modified Grain method)
MP (exp database): 132.7 deg C
VP (exp database): 1.20E-05 mm Hg (1.60E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000139 mm Hg (25 deg C, exp database VP )
: 0.0186 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.259e+005
log Kow used: -2.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.45e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.65E-010 atm-m3/mole (3.70E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.74E-12 atm-m3/mole (1.76E-007 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: 3.859E-008 atm-m3/mole (3.911E-003 Pa-m3/mole)
VP: 0.208 mm Hg (source: MPBPVP)
WS: 4.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.11 (exp database)
Log Kaw used: -10.148 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7190
Biowin2 (Non-Linear Model) : 0.8962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0665 (weeks )
Biowin4 (Primary Survey Model) : 3.7611 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5335
Biowin6 (MITI Non-Linear Model): 0.6882
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0185 Pa (0.000139 mm Hg)
Log Koa (Koawin est ): 8.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000162
Octanol/air (Koa) model: 2.68E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00581
Mackay model : 0.0128
Octanol/air (Koa) model: 0.00214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0000 E-12 cm3/molecule-sec
Half-Life = 5.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 64.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0093 (Junge-Pankow, Mackay avg)
0.00214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.154 L/kg (MCI method)
Log Koc: 0.499 (MCI method)
Koc : 0.5595 L/kg (Kow method)
Log Koc: -0.252 (Kow method)
Experimental Log Koc: 0.5 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5944 days (HL = 0.0002544 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.11 (expkow database)
Volatilization from Water:
Henry LC: 1.74E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.608E+008 hours (1.087E+007 days)
Half-Life from Model Lake : 2.845E+009 hours (1.185E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.94e-005 128 1000
Water 35.4 360 1000
Soil 64.5 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 603 hr