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CAS Number: 21018-84-8

SMILES : C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)c4c(cc(cc4c5cc(ccc5)


CHEM : amarogentin

MOL FOR: C29 H30 O13

MOL WT : 586.55

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.03

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

Boiling Pt (deg C): 842.18 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 5.63E-027 (Modified Grain method)

VP (Pa, 25 deg C) : 7.51E-025 (Modified Grain method)

Subcooled liquid VP: 2.89E-023 mm Hg (25 deg C, Mod-Grain method)

: 3.85E-021 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 99.5

log Kow used: 1.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2413.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



Vinyl/Allyl Ethers


Phenols, Poly

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

Bond Method : 1.80E-030 atm-m3/mole (1.82E-025 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: 4.367E-029 atm-m3/mole (4.425E-024 Pa-m3/mole)

VP: 5.63E-027 mm Hg (source: MPBPVP)

WS: 99.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.03 (KowWin est)

Log Kaw used: -28.133 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.163

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5982

Biowin2 (Non-Linear Model) : 0.2026

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8064 (weeks )

Biowin4 (Primary Survey Model) : 3.9376 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5976

Biowin6 (MITI Non-Linear Model): 0.0094

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2834

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 3.85E-021 Pa (2.89E-023 mm Hg)

Log Koa (Koawin est ): 29.163

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

Mackay model : 7.79E+014

Octanol/air (Koa) model: 3.57E+016

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 = 340.4334 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.621 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec

Half-Life = 0.166 Days (at 7E11 mol/cm3)

Half-Life = 3.993 Hrs

Reaction With Nitrate Radicals May Be Important!

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 : 900.2 L/kg (MCI method)

Log Koc: 2.954 (MCI method)

Koc : 5.882 L/kg (Kow method)

Log Koc: 0.769 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.396E-004 L/mol-sec

Kb Half-Life at pH 8: 157.359 years

Kb Half-Life at pH 7: 1573.591 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.088 (BCF = 1.226 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.4693 days (HL = 0.0003394 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.050 (BCF = 1.121)

Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.121)

log Kow used: 1.03 (estimated)

Volatilization from Water:

Henry LC: 1.8E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.878E+026 hours (3.282E+025 days)

Half-Life from Model Lake : 8.594E+027 hours (3.581E+026 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 3.08e-006 0.634 1000

Water 16.3 360 1000

Soil 83.2 720 1000

Sediment 0.527 3.24e+003 0

Persistence Time: 782 hr

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