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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