This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 584-84-9
SMILES : O=C=Nc(c(ccc1N=C(=O))C)c1
CHEM : Benzene, 2,4-diisocyanato-1-methyl-
MOL FOR: C9 H6 N2 O2
MOL WT : 174.16
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0258 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.44 (Mean VP of Antoine & Grain methods)
MP (exp database): 20 deg C
BP (exp database): 251 deg C
VP (exp database): 2.30E-02 mm Hg (3.07E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.57
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 347.89 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-005 atm-m3/mole (1.12E+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: 1.574E-004 atm-m3/mole (1.595E+001 Pa-m3/mole)
VP: 0.0258 mm Hg (source: MPBPVP)
WS: 37.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -3.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7193
Biowin2 (Non-Linear Model) : 0.7526
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7394 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5279 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2601
Biowin6 (MITI Non-Linear Model): 0.1377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
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): 3.07 Pa (0.023 mm Hg)
Log Koa (Koawin est ): 7.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-007
Octanol/air (Koa) model: 2.97E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-005
Mackay model : 7.83E-005
Octanol/air (Koa) model: 0.000238
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2615 E-12 cm3/molecule-sec
Half-Life = 1.708 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.499 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-005 (Junge-Pankow, Mackay avg)
0.000238 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7424 L/kg (MCI method)
Log Koc: 3.871 (MCI method)
Koc : 1760 L/kg (Kow method)
Log Koc: 3.246 (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 = 2.135 (BCF = 136.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3718 days (HL = 0.4248 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137.2)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 70.96 hours (2.956 days)
Half-Life from Model Lake : 884.7 hours (36.86 days)
Removal In Wastewater Treatment:
Total removal: 20.19 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.45 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 36.3 1000
Water 15.6 900 1000
Soil 76.6 1.8e+003 1000
Sediment 6.72 8.1e+003 0
Persistence Time: 1.13e+003 hr