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CAS Number: 3599-32-4

SMILES : CC1(C)c2c3ccccc3ccc2N(CCCCS(=O)(=O)O)=C1C=CC=CC=CC=C5C(C)(C)c6c7ccccc



MOL FOR: C43 H48 N2 O6 S2 Na1

MOL WT : 775.98

------------------------------ 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) = 0.72

Log Kow (Exper. database match) = -0.29

Exper. Ref: SANGSTER,J (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1326.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.08E-042 (Modified Grain method)

VP (Pa, 25 deg C) : 9.44E-040 (Modified Grain method)

Subcooled liquid VP: 3.63E-038 mm Hg (25 deg C, Mod-Grain method)

: 4.84E-036 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.01494

log Kow used: -0.29 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7598e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Amines-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.19E-027 atm-m3/mole (1.21E-022 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: 6.834E-029 atm-m3/mole (6.925E-024 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 0.0149 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.29 (exp database)

Log Kaw used: -25.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.023

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0322

Biowin2 (Non-Linear Model) : 0.5742

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2391 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5193 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.9510

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.1151

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): 4.84E-036 Pa (3.63E-038 mm Hg)

Log Koa (Koawin est ): 25.023

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.2E+029

Octanol/air (Koa) model: 2.59E+012

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 = 319.3267 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.117 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec

Half-Life = 0.707 Days (at 7E11 mol/cm3)

Half-Life = 16.978 Hrs

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 : 1E+010 L/kg (MCI method)

Log Koc: 11.256 (MCI method)

Koc : 5.262 L/kg (Kow method)

Log Koc: 0.721 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7575 days (HL = 5.722 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.276 (BCF = 1886)

Log BAF Arnot-Gobas method (upper trophic) = 3.346 (BAF = 2217)

log Kow used: 5.08 (estimated)

Volatilization from Water:

Henry LC: 1.19E-027 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.371E+024 hours (5.711E+022 days)

Half-Life from Model Lake : 1.495E+025 hours (6.23E+023 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 0.00325 0.768 1000

Water 0.695 4.32e+003 1000

Soil 39.2 8.64e+003 1000

Sediment 60.1 3.89e+004 0

Persistence Time: 1.09e+004 hr

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