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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

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