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: 174819-31-9
SMILES : CC(=O)OC1C=C(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)c2ccccc2
CHEM :
MOL FOR: C22 H24 O10
MOL WT : 448.43
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.99E-007 (Modified Grain method)
Subcooled liquid VP: 7.87E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.37
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.67 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.79E-015 atm-m3/mole (2.83E-010 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: 9.198E-011 atm-m3/mole (9.319E-006 Pa-m3/mole)
VP: 2.24E-009 mm Hg (source: MPBPVP)
WS: 14.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -12.943 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5330
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9313 (weeks )
Biowin4 (Primary Survey Model) : 4.3505 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2449
Biowin6 (MITI Non-Linear Model): 0.9190
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2284
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): 1.05E-005 Pa (7.87E-008 mm Hg)
Log Koa (Koawin est ): 15.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.286
Octanol/air (Koa) model: 505
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.912
Mackay model : 0.958
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.2213 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.208 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.935 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.349E+005 L/kg (MCI method)
Log Koc: 5.866 (MCI method)
Koc : 127.3 L/kg (Kow method)
Log Koc: 2.105 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.836E-001 L/mol-sec
Kb Half-Life at pH 8: 20.913 days
Kb Half-Life at pH 7: 209.127 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.232 (BCF = 17.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.3058 days (HL = 4.946e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.531 (BCF = 3.394)
Log BAF Arnot-Gobas method (upper trophic) = 0.531 (BAF = 3.394)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 2.79E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.444E+011 hours (1.852E+010 days)
Half-Life from Model Lake : 4.848E+012 hours (2.02E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 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 3.83e-007 0.506 1000
Water 4.78 360 1000
Soil 45.8 720 1000
Sediment 49.4 3.24e+003 0
Persistence Time: 1.44e+003 hr