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CAS Number: 12227-64-4
SMILES : c1ccc2c(c1)c(ccc2S(=O)(=O)O([Al]))NN=C3C(=O)C=Cc4cc(cc(c43)S(=O)(=O)O
)S(=O)(=O)O
CHEM :
MOL FOR: C20 H15 N2 O10 S3 Al1
MOL WT : 566.51
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 895.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.37E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 8.5E-026 (Modified Grain method)
Subcooled liquid VP: 3.27E-024 mm Hg (25 deg C, Mod-Grain method)
: 4.35E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.126
log Kow used: 0.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.816e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.233E-028 atm-m3/mole (2.263E-023 Pa-m3/mole)
VP: 6.37E-028 mm Hg (source: MPBPVP)
WS: 2.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0371
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2092 (months )
Biowin4 (Primary Survey Model) : 3.0514 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7331
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2200
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): 4.36E-022 Pa (3.27E-024 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E+015
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.7879 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.629 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.896E+004 L/kg (MCI method)
Log Koc: 4.897 (MCI method)
Koc : 22.03 L/kg (Kow method)
Log Koc: 1.343 (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) = -1.4105 days (HL = 0.03886 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9772)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9772)
log Kow used: 0.11 (estimated)
Volatilization from Water:
Henry LC: 2.23E-028 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.239E+024 hours (2.6E+023 days)
Half-Life from Model Lake : 6.807E+025 hours (2.836E+024 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 0.000663 2.61 1000
Water 4.98 1.44e+003 1000
Soil 67 2.88e+003 1000
Sediment 28 1.3e+004 0
Persistence Time: 3.89e+003 hr