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CAS Number: 26747-90-0
SMILES : O=C2(N(c1(cc(N=C(=O))c(C)cc1))C(=O)N2c3(cc(N=C(=O))c(C)cc3))
CHEM : 1,3-Diazetidine-2,4-dione, 1,3-bis(3-isocyanatomethylphenyl)-
MOL FOR: C18 H12 N4 O4
MOL WT : 348.32
------------------------------ 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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.4E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.2E-009 (Modified Grain method)
Subcooled liquid VP: 7.17E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.57E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08745
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7181e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.64E-011 atm-m3/mole (8.76E-006 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: 2.830E-010 atm-m3/mole (2.868E-005 Pa-m3/mole)
VP: 5.4E-011 mm Hg (source: MPBPVP)
WS: 0.0875 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -8.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6911
Biowin2 (Non-Linear Model) : 0.3136
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2797 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2081 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1919
Biowin6 (MITI Non-Linear Model): 0.0020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
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): 9.56E-007 Pa (7.17E-009 mm Hg)
Log Koa (Koawin est ): 14.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14
Octanol/air (Koa) model: 34
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.4353 E-12 cm3/molecule-sec
Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.604 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.12E+004 L/kg (MCI method)
Log Koc: 4.049 (MCI method)
Koc : 1.02E+004 L/kg (Kow method)
Log Koc: 4.009 (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 = 3.422 (BCF = 2644 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2662 days (HL = 0.005417 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.065 (BCF = 11.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.065 (BAF = 11.62)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 8.64E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.265E+007 hours (5.27E+005 days)
Half-Life from Model Lake : 1.38E+008 hours (5.749E+006 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.50 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 0.0765 13.2 1000
Water 11.1 900 1000
Soil 81.8 1.8e+003 1000
Sediment 7.04 8.1e+003 0
Persistence Time: 1.77e+003 hr