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CAS Number: 2797-51-5

SMILES : NC2=C(CL)C(=O)c1ccccc1C2(=O)

CHEM : 1,4-Naphthoquinone, 2-amino-3-chloro-

MOL FOR: C10 H6 CL1 N1 O2

MOL WT : 207.62

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.50

Log Kow (Exper. database match) = 2.12

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 352.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 126.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000225 (Modified Grain method)

MP (exp database): 199 deg C

VP (exp database): 4.50E-07 mm Hg (6.00E-005 Pa) at 25 deg C

Subcooled liquid VP: 2.37E-005 mm Hg (25 deg C, exp database VP )

: 0.00316 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6300

log Kow used: 2.12 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9672.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Vinyl/Allyl Halides

Quinone/Hydroquinone

Vinyl/Allyl Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.08E-012 atm-m3/mole (6.16E-007 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: 7.328E-011 atm-m3/mole (7.425E-006 Pa-m3/mole)

VP: 1.69E-006 mm Hg (source: MPBPVP)

WS: 6.3E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.12 (exp database)

Log Kaw used: -9.605 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.725

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7048

Biowin2 (Non-Linear Model) : 0.1696

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5467 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4464 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3972

Biowin6 (MITI Non-Linear Model): 0.0958

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1668

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): 0.00316 Pa (2.37E-005 mm Hg)

Log Koa (Koawin est ): 11.725

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000949

Octanol/air (Koa) model: 0.13

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0332

Mackay model : 0.0706

Octanol/air (Koa) model: 0.912

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.4471 E-12 cm3/molecule-sec

Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.474 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec

Half-Life = 45.794 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.0519 (Junge-Pankow, Mackay avg)

0.912 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 761.5 L/kg (MCI method)

Log Koc: 2.882 (MCI method)

Koc : 945.7 L/kg (Kow method)

Log Koc: 2.976 (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 = 0.481 (BCF = 3.025 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1248 days (HL = 1.333 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.158 (BCF = 14.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.158 (BAF = 14.4)

log Kow used: 2.12 (expkow database)

Volatilization from Water:

Henry LC: 6.08E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.388E+008 hours (5.781E+006 days)

Half-Life from Model Lake : 1.514E+009 hours (6.307E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 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 4.81e-005 10.8 1000

Water 12 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.507 8.1e+003 0

Persistence Time: 1.82e+003 hr

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