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CAS Number: 181274-15-7
SMILES : CCCOC1=NN(C(=O)N([Na])S(=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C
CHEM : Propoxycarbazole Sodium
MOL FOR: C15 H17 N4 O7 S1 Na1
MOL WT : 420.37
------------------------------ 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) = 1.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 804.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.91E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 6.55E-018 (Modified Grain method)
Subcooled liquid VP: 2.52E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 170.7
log Kow used: 1.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.023312 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-017 atm-m3/mole (1.38E-012 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: 1.591E-022 atm-m3/mole (1.612E-017 Pa-m3/mole)
VP: 4.91E-020 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (KowWin est)
Log Kaw used: -15.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7321
Biowin2 (Non-Linear Model) : 0.8071
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4590 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5019 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0036
Biowin6 (MITI Non-Linear Model): 0.0059
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4395
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): 3.36E-014 Pa (2.52E-016 mm Hg)
Log Koa (Koawin est ): 16.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E+007
Octanol/air (Koa) model: 9.23E+003
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 = 14.3532 E-12 cm3/molecule-sec
Half-Life = 0.745 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.942 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 21.53 L/kg (MCI method)
Log Koc: 1.333 (MCI method)
Koc : 39.49 L/kg (Kow method)
Log Koc: 1.596 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.419 (BCF = 26.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6476 days (HL = 0.0002251 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.929)
Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.929)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 1.36E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.827E+013 hours (3.678E+012 days)
Half-Life from Model Lake : 9.629E+014 hours (4.012E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.347 17.9 1000
Water 31.3 900 1000
Soil 68.3 1.8e+003 1000
Sediment 0.0917 8.1e+003 0
Persistence Time: 1.01e+003 hr