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CAS Number: 5124-30-1

SMILES : O=C=NC(CCC(C1)CC(CCC(N=C(=O))C2)C2)C1

CHEM : Cyclohexane, 1,1 -methylenebis[4-isocyanato-

MOL FOR: C15 H22 N2 O2

MOL WT : 262.35

------------------------------ 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) = 6.11

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 345.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.33E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0031 (Modified Grain method)

Subcooled liquid VP: 0.000166 mm Hg (25 deg C, Mod-Grain method)

: 0.0221 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.1211

log Kow used: 6.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.346 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.78E-005 atm-m3/mole (6.87E+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: 6.642E-005 atm-m3/mole (6.730E+000 Pa-m3/mole)

VP: 2.33E-005 mm Hg (source: MPBPVP)

WS: 0.121 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.11 (KowWin est)

Log Kaw used: -2.557 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.667

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6226

Biowin2 (Non-Linear Model) : 0.3281

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6194 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4692 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1886

Biowin6 (MITI Non-Linear Model): 0.0375

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0598

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): 0.0221 Pa (0.000166 mm Hg)

Log Koa (Koawin est ): 8.667

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

Mackay model : 0.000136

Octanol/air (Koa) model: 0.000114

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00487

Mackay model : 0.0107

Octanol/air (Koa) model: 0.00904

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.8077 E-12 cm3/molecule-sec

Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.973 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0078 (Junge-Pankow, Mackay avg)

0.00904 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.849E+005 L/kg (MCI method)

Log Koc: 5.455 (MCI method)

Koc : 2.007E+005 L/kg (Kow method)

Log Koc: 5.302 (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 = 3.701 (BCF = 5027 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5140 days (HL = 3.266 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.017 (BCF = 1039)

Log BAF Arnot-Gobas method (upper trophic) = 3.236 (BAF = 1722)

log Kow used: 6.11 (estimated)

Volatilization from Water:

Henry LC: 6.78E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 15.64 hours

Half-Life from Model Lake : 306.4 hours (12.77 days)

Removal In Wastewater Treatment:

Total removal: 92.58 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.75 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.218 9.95 1000

Water 4.74 900 1000

Soil 41 1.8e+003 1000

Sediment 54.1 8.1e+003 0

Persistence Time: 2.12e+003 hr

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