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: 1165-39-5

SMILES : C12C=COC1Oc3cc(OC)c(C(C5)=C(C(=O)OC5)C(=O)O4)c4c23

CHEM : Aflatoxin G1

MOL FOR: C17 H12 O7

MOL WT : 328.28

------------------------------ 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) = 0.50

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

Boiling Pt (deg C): 511.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 217.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.86E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 7.81E-009 (Modified Grain method)

MP (exp database): 245 deg C

Subcooled liquid VP: 1.42E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.9E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3152

log Kow used: 0.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.319 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Ethers

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

Bond Method : 4.96E-013 atm-m3/mole (5.03E-008 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: 8.030E-015 atm-m3/mole (8.137E-010 Pa-m3/mole)

VP: 5.86E-011 mm Hg (source: MPBPVP)

WS: 3.15E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.50 (KowWin est)

Log Kaw used: -10.693 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.193

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9107

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5544 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9080 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8781

Biowin6 (MITI Non-Linear Model): 0.7828

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6746

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): 1.89E-006 Pa (1.42E-008 mm Hg)

Log Koa (Koawin est ): 11.193

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

Mackay model : 1.58

Octanol/air (Koa) model: 0.0383

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.983

Mackay model : 0.992

Octanol/air (Koa) model: 0.754

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 295.1662 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.091 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 19.337500 E-17 cm3/molecule-sec

Half-Life = 0.059 Days (at 7E11 mol/cm3)

Half-Life = 1.422 Hrs

Fraction sorbed to airborne particulates (phi):

0.988 (Junge-Pankow, Mackay avg)

0.754 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 73.78 L/kg (MCI method)

Log Koc: 1.868 (MCI method)

Koc : 12.35 L/kg (Kow method)

Log Koc: 1.092 (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) = -2.9951 days (HL = 0.001011 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.9524)

Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.9524)

log Kow used: 0.50 (estimated)

Volatilization from Water:

Henry LC: 4.96E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.139E+009 hours (8.911E+007 days)

Half-Life from Model Lake : 2.333E+010 hours (9.721E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.000812 0.54 1000

Water 19.1 900 1000

Soil 80.8 1.8e+003 1000

Sediment 0.104 8.1e+003 0

Persistence Time: 1.52e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy