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CAS Number: 91-08-7

SMILES : O=C=Nc(c(c(N=C(=O))cc1)C)c1

CHEM : Benzene, 1,3-diisocyanato-2-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): 0.0911 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)

MP (exp database): 18.3 deg C

VP (exp database): 2.09E-02 mm Hg (2.79E+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: 5.557E-004 atm-m3/mole (5.630E+001 Pa-m3/mole)

VP: 0.0911 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): 2.79 Pa (0.0209 mm Hg)

Log Koa (Koawin est ): 7.083

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.08E-006

Octanol/air (Koa) model: 2.97E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.89E-005

Mackay model : 8.61E-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):

6.25E-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 : 7576 L/kg (MCI method)

Log Koc: 3.879 (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 76.5 1.8e+003 1000

Sediment 6.85 8.1e+003 0

Persistence Time: 1.14e+003 hr

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