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CAS Number: 3173-72-6
SMILES : O=C=Nc(c(c(c(N=C(=O))cc1)cc2)c1)c2
CHEM : Naphthalene, 1,5-diisocyanato-
MOL FOR: C12 H6 N2 O2
MOL WT : 210.19
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00462 (Modified Grain method)
MP (exp database): 130.5 deg C
BP (exp database): 329.85 deg C
VP (exp database): 3.38E-05 mm Hg (4.51E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000374 mm Hg (25 deg C, exp database VP )
: 0.0498 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.199
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.937 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.81E-007 atm-m3/mole (9.94E-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: 1.329E-006 atm-m3/mole (1.347E-001 Pa-m3/mole)
VP: 3.46E-005 mm Hg (source: MPBPVP)
WS: 7.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -4.397 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.767
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6475
Biowin2 (Non-Linear Model) : 0.5060
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5445 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1361
Biowin6 (MITI Non-Linear Model): 0.0562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 0.0499 Pa (0.000374 mm Hg)
Log Koa (Koawin est ): 8.767
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.02E-005
Octanol/air (Koa) model: 0.000144
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00217
Mackay model : 0.00479
Octanol/air (Koa) model: 0.0114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9160 E-12 cm3/molecule-sec
Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.605 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00348 (Junge-Pankow, Mackay avg)
0.0114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.002E+004 L/kg (MCI method)
Log Koc: 4.699 (MCI method)
Koc : 6199 L/kg (Kow method)
Log Koc: 3.792 (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 = 2.550 (BCF = 354.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1412 days (HL = 1.384 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.671 (BCF = 469)
Log BAF Arnot-Gobas method (upper trophic) = 2.672 (BAF = 470.2)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 9.81E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 866.7 hours (36.11 days)
Half-Life from Model Lake : 9577 hours (399 days)
Removal In Wastewater Treatment:
Total removal: 49.07 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.58 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.408 17.2 1000
Water 10.7 900 1000
Soil 59.4 1.8e+003 1000
Sediment 29.6 8.1e+003 0
Persistence Time: 1.53e+003 hr