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CAS Number: 633-03-4
SMILES : c1ccccc1C(c2ccc(N(CC)CC)cc2)=C3C=CC(=N(CC)(CC)(OS(=O)(=O)O))C=C3
CHEM : C.I. Basic Green 1
MOL FOR: C27 H34 N2 O4 S1
MOL WT : 482.64
------------------------------ 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) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 772.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 339.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.34E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.79E-019 (Modified Grain method)
MP (exp database): 210 dec deg C
Subcooled liquid VP: 4E-019 mm Hg (25 deg C, Mod-Grain method)
: 5.33E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.58
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4e+004 mg/L ( deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0773 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-020 atm-m3/mole (1.91E-015 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: 1.568E-022 atm-m3/mole (1.589E-017 Pa-m3/mole)
VP: 4.34E-021 mm Hg (source: MPBPVP)
WS: 17.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -18.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4406
Biowin2 (Non-Linear Model) : 0.0138
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8998 (months )
Biowin4 (Primary Survey Model) : 2.8683 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5198
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8256
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): 5.33E-017 Pa (4E-019 mm Hg)
Log Koa (Koawin est ): 20.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.63E+010
Octanol/air (Koa) model: 3.34E+007
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 = 410.9615 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.739 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 : 6.793E+006 L/kg (MCI method)
Log Koc: 6.832 (MCI method)
Koc : 137.6 L/kg (Kow method)
Log Koc: 2.139 (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) = -0.5270 days (HL = 0.2972 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.015 (BCF = 10.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.015 (BAF = 10.35)
log Kow used: 2.02 (estimated)
Volatilization from Water:
Henry LC: 1.88E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.842E+016 hours (2.851E+015 days)
Half-Life from Model Lake : 7.464E+017 hours (3.11E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.17 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 0.00138 0.171 1000
Water 1.36 1.44e+003 1000
Soil 32.4 2.88e+003 1000
Sediment 66.2 1.3e+004 0
Persistence Time: 4.93e+003 hr