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: 19697-86-0
SMILES : CC(=O)Oc1c(cc(cc1)C=CC(=O)CC(=O)C=Cc2cc(c(cc2)OC(=O)C)OC)OC
CHEM :
MOL FOR: C25 H24 O8
MOL WT : 452.46
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 533.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-009 (Modified Grain method)
Subcooled liquid VP: 3.83E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.1E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6054
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13725 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Diketones
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.42E-018 atm-m3/mole (9.54E-013 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: 3.432E-011 atm-m3/mole (3.477E-006 Pa-m3/mole)
VP: 3.49E-011 mm Hg (source: MPBPVP)
WS: 0.605 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -15.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.364
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1580
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3185 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7627 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8046
Biowin6 (MITI Non-Linear Model): 0.5026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4069
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): 5.11E-007 Pa (3.83E-009 mm Hg)
Log Koa (Koawin est ): 19.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87
Octanol/air (Koa) model: 5.68E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.4884 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 147.1685 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 379.5 L/kg (MCI method)
Log Koc: 2.579 (MCI method)
Koc : 3033 L/kg (Kow method)
Log Koc: 3.482 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.538E+000 L/mol-sec
Kb Half-Life at pH 8: 3.161 days
Kb Half-Life at pH 7: 31.612 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.275 (BCF = 188.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3597 days (HL = 0.04369 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.279 (BCF = 18.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.279 (BAF = 18.99)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 9.42E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.322E+014 hours (5.509E+012 days)
Half-Life from Model Lake : 1.442E+015 hours (6.009E+013 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 2.4e-008 1.68 1000
Water 13 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.274 8.1e+003 0
Persistence Time: 1.77e+003 hr