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CAS Number: 53880-05-0
SMILES : CC1(CC(CC(C1)(C)N=C(=O))N=C(=O))C
CHEM :
MOL FOR: C11 H16 N2 O2
MOL WT : 208.26
------------------------------ 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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00328 (Modified Grain method)
VP (Pa, 25 deg C) : 0.437 (Modified Grain method)
Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)
: 1.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.115
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.778 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.95E-005 atm-m3/mole (5.02E+000 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: 9.861E-005 atm-m3/mole (9.991E+000 Pa-m3/mole)
VP: 0.00328 mm Hg (source: MPBPVP)
WS: 9.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -2.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.954
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2805
Biowin2 (Non-Linear Model) : 0.0325
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3147 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2404 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3007
Biowin6 (MITI Non-Linear Model): 0.1140
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3917
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): 1.36 Pa (0.0102 mm Hg)
Log Koa (Koawin est ): 6.954
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-006
Octanol/air (Koa) model: 2.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-005
Mackay model : 0.000176
Octanol/air (Koa) model: 0.000177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6760 E-12 cm3/molecule-sec
Half-Life = 1.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.721 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000128 (Junge-Pankow, Mackay avg)
0.000177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.586E+004 L/kg (MCI method)
Log Koc: 4.200 (MCI method)
Koc : 4976 L/kg (Kow method)
Log Koc: 3.697 (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 = 2.478 (BCF = 300.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3218 days (HL = 0.4767 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.262 (BCF = 182.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 183)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 4.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.54 hours
Half-Life from Model Lake : 323.3 hours (13.47 days)
Removal In Wastewater Treatment:
Total removal: 44.19 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.33 percent
Total to Air: 1.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 33.4 1000
Water 12.8 900 1000
Soil 74.4 1.8e+003 1000
Sediment 11.7 8.1e+003 0
Persistence Time: 1.16e+003 hr