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: 101-68-8
SMILES : O=C=Nc(ccc(c1)Cc(ccc(N=C(=O))c2)c2)c1
CHEM : Benzene, 1,1 -methylenebis[4-isocyanato-
MOL FOR: C15 H10 N2 O2
MOL WT : 250.26
------------------------------ 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) = 5.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000189 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0252 (Modified Grain method)
MP (exp database): 38 deg C
BP (exp database): 196 @ 0.7 mm Hg deg C
VP (exp database): 5.00E-06 mm Hg (6.67E-004 Pa) at 25 deg C
Subcooled liquid VP: 6.72E-006 mm Hg (25 deg C, exp database VP )
: 0.000896 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8288
log Kow used: 5.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.836 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.95E-007 atm-m3/mole (9.07E-002 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: 7.509E-005 atm-m3/mole (7.609E+000 Pa-m3/mole)
VP: 0.000189 mm Hg (source: MPBPVP)
WS: 0.829 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.22 (KowWin est)
Log Kaw used: -4.437 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6831
Biowin2 (Non-Linear Model) : 0.5080
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5713 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4181 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0223
Biowin6 (MITI Non-Linear Model): 0.0206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0491
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): 0.000896 Pa (6.72E-006 mm Hg)
Log Koa (Koawin est ): 9.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00335
Octanol/air (Koa) model: 0.00111
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.108
Mackay model : 0.211
Octanol/air (Koa) model: 0.0818
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5639 E-12 cm3/molecule-sec
Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.099 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.16 (Junge-Pankow, Mackay avg)
0.0818 (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 : 3.389E+004 L/kg (Kow method)
Log Koc: 4.530 (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 = 3.108 (BCF = 1283 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5412 days (HL = 3.477 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.104 (BCF = 1272)
Log BAF Arnot-Gobas method (upper trophic) = 3.144 (BAF = 1394)
log Kow used: 5.22 (estimated)
Volatilization from Water:
Henry LC: 8.95E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1036 hours (43.19 days)
Half-Life from Model Lake : 1.144E+004 hours (476.7 days)
Removal In Wastewater Treatment:
Total removal: 83.56 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 82.83 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.316 22.2 1000
Water 4.74 900 1000
Soil 38.8 1.8e+003 1000
Sediment 56.1 8.1e+003 0
Persistence Time: 2.37e+003 hr