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: 21018-84-8
SMILES : C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)c4c(cc(cc4c5cc(ccc5)
O)O)O
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:
Acrylates
Esters
Vinyl/Allyl Ethers
Salicylates
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