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: 4128-73-8
SMILES : O=C=Nc(ccc(Oc(ccc(N=C(=O))c1)c1)c2)c2
CHEM : Benzene, 1,1'-oxybis 4-isocyanato-
MOL FOR: C14 H8 N2 O3
MOL WT : 252.23
------------------------------ 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) = 5.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.75E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00633 (Modified Grain method)
Subcooled liquid VP: 0.000241 mm Hg (25 deg C, Mod-Grain method)
: 0.0321 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7562
log Kow used: 5.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.254 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-007 atm-m3/mole (2.23E-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: 2.085E-005 atm-m3/mole (2.112E+000 Pa-m3/mole)
VP: 4.75E-005 mm Hg (source: MPBPVP)
WS: 0.756 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.25 (KowWin est)
Log Kaw used: -5.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7594
Biowin2 (Non-Linear Model) : 0.8423
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5837 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5609 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2227
Biowin6 (MITI Non-Linear Model): 0.0778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2507
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): 0.0321 Pa (0.000241 mm Hg)
Log Koa (Koawin est ): 10.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-005
Octanol/air (Koa) model: 0.00485
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00336
Mackay model : 0.00741
Octanol/air (Koa) model: 0.28
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.7952 E-12 cm3/molecule-sec
Half-Life = 0.991 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00539 (Junge-Pankow, Mackay avg)
0.28 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.966E+004 L/kg (MCI method)
Log Koc: 4.776 (MCI method)
Koc : 7673 L/kg (Kow method)
Log Koc: 3.885 (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 = 3.130 (BCF = 1350 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6356 days (HL = 4.322 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.189 (BCF = 1544)
Log BAF Arnot-Gobas method (upper trophic) = 3.251 (BAF = 1783)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 2.2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4228 hours (176.2 days)
Half-Life from Model Lake : 4.626E+004 hours (1927 days)
Removal In Wastewater Treatment:
Total removal: 84.19 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.47 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.371 23.8 1000
Water 9.34 900 1000
Soil 60.1 1.8e+003 1000
Sediment 30.2 8.1e+003 0
Persistence Time: 1.74e+003 hr