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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