BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 8004-92-0

SMILES : O=S(=O)(c3cc4nc(ccc4cc3)C1C(=O)c2ccccc2C1(=O))O

CHEM : C.I. ACID YELLOW 3

MOL FOR: C18 H11 N1 O5 S1

MOL WT : 353.35

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.06

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

Boiling Pt (deg C): 583.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 251.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2.23E-013 (Modified Grain method)

Subcooled liquid VP: 4.88E-013 mm Hg (25 deg C, Mod-Grain method)

: 6.51E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 740.4

log Kow used: 1.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones -acid

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

Bond Method : 2.86E-020 atm-m3/mole (2.90E-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: 1.049E-018 atm-m3/mole (1.063E-013 Pa-m3/mole)

VP: 1.67E-015 mm Hg (source: MPBPVP)

WS: 740 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.06 (KowWin est)

Log Kaw used: -17.932 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.992

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4239

Biowin2 (Non-Linear Model) : 0.0334

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4407 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2466 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0173

Biowin6 (MITI Non-Linear Model): 0.0182

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2648

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): 6.51E-011 Pa (4.88E-013 mm Hg)

Log Koa (Koawin est ): 18.992

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

Mackay model : 4.61E+004

Octanol/air (Koa) model: 2.41E+006

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 = 5.7780 E-12 cm3/molecule-sec

Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.214 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 : 334.2 L/kg (MCI method)

Log Koc: 2.524 (MCI method)

Koc : 79.91 L/kg (Kow method)

Log Koc: 1.903 (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) = -1.4272 days (HL = 0.03739 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.202 (BCF = 1.592)

Log BAF Arnot-Gobas method (upper trophic) = 0.202 (BAF = 1.592)

log Kow used: 1.06 (estimated)

Volatilization from Water:

Henry LC: 2.86E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.848E+016 hours (1.603E+015 days)

Half-Life from Model Lake : 4.198E+017 hours (1.749E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 6.85e-007 44.4 1000

Water 13.2 900 1000

Soil 86.5 1.8e+003 1000

Sediment 0.247 8.1e+003 0

Persistence Time: 1.76e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy