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CAS Number: 9011-05-6
SMILES : O=C(NC(=O))N
CHEM : UREA, POLYMER WITH FORMALDEHYDE
MOL FOR: C2 H4 N2 O2
MOL WT : 88.07
------------------------------ 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) = -1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.28E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00971 (Modified Grain method)
Subcooled liquid VP: 0.000636 mm Hg (25 deg C, Mod-Grain method)
: 0.0847 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.076e+005
log Kow used: -1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93786 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-010 atm-m3/mole (1.50E-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: 7.840E-011 atm-m3/mole (7.944E-006 Pa-m3/mole)
VP: 7.28E-005 mm Hg (source: MPBPVP)
WS: 1.08E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.45 (KowWin est)
Log Kaw used: -8.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7056
Biowin2 (Non-Linear Model) : 0.8530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.7207 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4501
Biowin6 (MITI Non-Linear Model): 0.4958
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 0.0848 Pa (0.000636 mm Hg)
Log Koa (Koawin est ): 6.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54E-005
Octanol/air (Koa) model: 1.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00128
Mackay model : 0.00282
Octanol/air (Koa) model: 0.000115
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):
0.00205 (Junge-Pankow, Mackay avg)
0.000115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.7648 L/kg (Kow method)
Log Koc: -0.116 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4647 days (HL = 0.000343 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.45 (estimated)
Volatilization from Water:
Henry LC: 1.48E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.712E+006 hours (1.547E+005 days)
Half-Life from Model Lake : 4.05E+007 hours (1.688E+006 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 0.00344 128 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr