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CAS Number: 2778-42-9
SMILES : O=C=NC(c1cc(ccc1)C(N=C(=O))(C)C)(C)C
CHEM : Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-
MOL FOR: C14 H16 N2 O2
MOL WT : 244.30
------------------------------ 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) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000105 (Modified Grain method)
VP (Pa, 25 deg C) : 0.014 (Modified Grain method)
BP (exp database): 106 @ 0.9 mm Hg deg C
VP (exp database): 3.20E-03 mm Hg (4.27E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0207 mm Hg (25 deg C, exp database VP )
: 2.76 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.289
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9427 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-006 atm-m3/mole (3.26E-001 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: 1.475E-005 atm-m3/mole (1.494E+000 Pa-m3/mole)
VP: 0.000105 mm Hg (source: MPBPVP)
WS: 2.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -3.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.621
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2634
Biowin2 (Non-Linear Model) : 0.0197
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2351 (months )
Biowin4 (Primary Survey Model) : 3.1884 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1551
Biowin6 (MITI Non-Linear Model): 0.0403
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5324
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): 2.76 Pa (0.0207 mm Hg)
Log Koa (Koawin est ): 8.621
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E-006
Octanol/air (Koa) model: 0.000103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.93E-005
Mackay model : 8.69E-005
Octanol/air (Koa) model: 0.00814
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1332 E-12 cm3/molecule-sec
Half-Life = 1.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.666 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.31E-005 (Junge-Pankow, Mackay avg)
0.00814 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.772E+004 L/kg (MCI method)
Log Koc: 4.943 (MCI method)
Koc : 1.299E+004 L/kg (Kow method)
Log Koc: 4.113 (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 = 2.793 (BCF = 620.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3138 days (HL = 2.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.869 (BCF = 739.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.874 (BAF = 748.3)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 3.22E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 285.8 hours (11.91 days)
Half-Life from Model Lake : 3249 hours (135.4 days)
Removal In Wastewater Treatment:
Total removal: 67.82 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.16 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.329 25.3 1000
Water 6.49 1.44e+003 1000
Soil 53.1 2.88e+003 1000
Sediment 40 1.3e+004 0
Persistence Time: 2.66e+003 hr