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CAS Number: 80-73-9
SMILES : N1(C)C(=O)N(C)CC1
CHEM : N,N'-DIMETHYLETHYLENEUREA
MOL FOR: C5 H10 N2 O1
MOL WT : 114.15
------------------------------ 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) = -0.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
MP (exp database): 8.2 deg C
BP (exp database): 221 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9554
log Kow used: -0.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1333e+005 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 : 3.74E-009 atm-m3/mole (3.79E-004 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: 1.965E-006 atm-m3/mole (1.991E-001 Pa-m3/mole)
VP: 0.125 mm Hg (source: MPBPVP)
WS: 9.55E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.31 (KowWin est)
Log Kaw used: -6.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9469 (weeks )
Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4128
Biowin6 (MITI Non-Linear Model): 0.4359
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4369
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): 15.5 Pa (0.116 mm Hg)
Log Koa (Koawin est ): 6.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-007
Octanol/air (Koa) model: 7.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-006
Mackay model : 1.55E-005
Octanol/air (Koa) model: 6.3E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.1442 E-12 cm3/molecule-sec
Half-Life = 1.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.13E-005 (Junge-Pankow, Mackay avg)
6.3E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.806 L/kg (MCI method)
Log Koc: 0.682 (MCI method)
Koc : 4.532 L/kg (Kow method)
Log Koc: 0.656 (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) = -2.4983 days (HL = 0.003175 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9024)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9024)
log Kow used: -0.31 (estimated)
Volatilization from Water:
Henry LC: 3.74E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.673E+005 hours (6969 days)
Half-Life from Model Lake : 1.825E+006 hours (7.603E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0808 28.1 1000
Water 34.2 360 1000
Soil 65.6 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 602 hr