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CAS Num: 002519-30-4
SMILES : c12c(O)c(N=Nc3ccc(N=Nc5ccc(S(=O)(=O)O)cc5)c4ccccc43)c(S(=O)(=O)O)cc1c
(S(=O)(=O)O)ccc2NC(=O)C
CHEM : C.I. FOOD BLACK 1
MOL FOR: C28 H21 N5 O11 S3
MOL WT : 699.69
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1113.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.09E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 8.12E-035 (Modified Grain method)
Subcooled liquid VP: 3.12E-033 mm Hg (25 deg C, Mod-Grain method)
: 4.16E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0001403
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3e+004 mg/L ( deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines-acid
Phenols-acid
Amides -acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.65E-039 atm-m3/mole (4.71E-034 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: 6.562E-027 atm-m3/mole (6.649E-022 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -36.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.571
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4146
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4810 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0427 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.0967
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1017
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): 4.16E-031 Pa (3.12E-033 mm Hg)
Log Koa (Koawin est ): 39.571
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E+024
Octanol/air (Koa) model: 9.14E+026
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4650 E-12 cm3/molecule-sec
Half-Life = 3.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 37.042 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.18E+007 L/kg (MCI method)
Log Koc: 7.621 (MCI method)
Koc : 3362 L/kg (Kow method)
Log Koc: 3.527 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6147 days (HL = 0.02428 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.956 (BCF = 9.039)
Log BAF Arnot-Gobas method (upper trophic) = 0.956 (BAF = 9.039)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 4.65E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.331E+035 hours (1.388E+034 days)
Half-Life from Model Lake : 3.633E+036 hours (1.514E+035 days)
Removal In Wastewater Treatment:
Total removal: 4.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 3.8e-006 74.1 1000
Water 0.555 4.32e+003 1000
Soil 52.2 8.64e+003 1000
Sediment 47.3 3.89e+004 0
Persistence Time: 1.51e+004 hr