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CAS Number: 91-97-4
SMILES : O=C=Nc(c(cc(c(ccc(N=C(=O))c1C)c1)c2)C)c2
CHEM : 1,1 -Biphenyl, 4,4 -diisocyanato-3,3 -dimethyl-
MOL FOR: C16 H12 N2 O2
MOL WT : 264.29
------------------------------ 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) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00295 (Modified Grain method)
MP (exp database): 71 deg C
BP (exp database): 165 @ 0.75 mm Hg deg C
Subcooled liquid VP: 6.01E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00801 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1337
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59408 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.39E-007 atm-m3/mole (9.52E-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: 5.748E-005 atm-m3/mole (5.824E+000 Pa-m3/mole)
VP: 2.21E-005 mm Hg (source: MPBPVP)
WS: 0.134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -4.416 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7311
Biowin2 (Non-Linear Model) : 0.6011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4654 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0581
Biowin6 (MITI Non-Linear Model): 0.0226
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
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): 0.00801 Pa (6.01E-005 mm Hg)
Log Koa (Koawin est ): 10.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000374
Octanol/air (Koa) model: 0.00718
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0133
Mackay model : 0.0291
Octanol/air (Koa) model: 0.365
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6733 E-12 cm3/molecule-sec
Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0212 (Junge-Pankow, Mackay avg)
0.365 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.276E+005 L/kg (MCI method)
Log Koc: 5.631 (MCI method)
Koc : 1.78E+005 L/kg (Kow method)
Log Koc: 5.250 (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 = 3.660 (BCF = 4569 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8933 days (HL = 7.821 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.378 (BCF = 2389)
Log BAF Arnot-Gobas method (upper trophic) = 3.954 (BAF = 8986)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 9.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1015 hours (42.3 days)
Half-Life from Model Lake : 1.121E+004 hours (467.2 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 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 0.199 13 1000
Water 3.99 900 1000
Soil 35.8 1.8e+003 1000
Sediment 60 8.1e+003 0
Persistence Time: 2.51e+003 hr