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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

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