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CAS Number: 4857-81-2
SMILES : CLc1ccccc1C(c3ccc(cc3)N(Cc2cccc(S(=O)(O([Na]))=O)c2)CC)=C5C=CC(C=C5)=
N(H)(Cc4cccc(S(=O)(O)=O)c4)CC
CHEM : Acid Green 9
MOL FOR: C37 H36 CL1 N2 O6 S2 Na1
MOL WT : 727.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1260.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-039 (Modified Grain method)
VP (Pa, 25 deg C) : 2.09E-037 (Modified Grain method)
Subcooled liquid VP: 8.04E-036 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4682
log Kow used: -0.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6175e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-030 atm-m3/mole (2.30E-025 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: 2.044E-030 atm-m3/mole (2.071E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.468 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.36 (KowWin est)
Log Kaw used: -28.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4234
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4636 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4201 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.2853
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.7752
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): 1.07E-033 Pa (8.04E-036 mm Hg)
Log Koa (Koawin est ): 27.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E+027
Octanol/air (Koa) model: 1.15E+015
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 = 412.1550 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.685 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 Min
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 : 3.735E+009 L/kg (MCI method)
Log Koc: 9.572 (MCI method)
Koc : 4.579 L/kg (Kow method)
Log Koc: 0.661 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2289 days (HL = 1.694 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.445 (BCF = 278.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 2.27E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.956E+026 hours (2.898E+025 days)
Half-Life from Model Lake : 7.588E+027 hours (3.162E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000756 0.171 1000
Water 0.7 4.32e+003 1000
Soil 38.8 8.64e+003 1000
Sediment 60.5 3.89e+004 0
Persistence Time: 1.08e+004 hr