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: 152338-47-1
SMILES : O=C(OCC(O)C(O)C(O)C(O)CO)C=Cc1cc(OC)c(O)cc1
CHEM :
MOL FOR: C16 H22 O9
MOL WT : 358.35
------------------------------ 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) = -1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.19E-013 (Modified Grain method)
Subcooled liquid VP: 3.24E-013 mm Hg (25 deg C, Mod-Grain method)
: 4.32E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.716e+004
log Kow used: -1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.87E-021 atm-m3/mole (6.96E-016 Pa-m3/mole)
Group Method: 6.58E-034 atm-m3/mole (6.67E-029 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.151E-020 atm-m3/mole (1.167E-015 Pa-m3/mole)
VP: 1.64E-015 mm Hg (source: MPBPVP)
WS: 6.72E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.27 (KowWin est)
Log Kaw used: -18.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7925
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3456 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3237 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9885
Biowin6 (MITI Non-Linear Model): 0.9134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8062
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): 4.32E-011 Pa (3.24E-013 mm Hg)
Log Koa (Koawin est ): 17.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E+004
Octanol/air (Koa) model: 4.69E+004
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 = 95.4621 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.1221 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.345 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.308 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 109.5 L/kg (MCI method)
Log Koc: 2.040 (MCI method)
Koc : 0.3605 L/kg (Kow method)
Log Koc: -0.443 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.3595 days (HL = 4.37e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)
log Kow used: -1.27 (estimated)
Volatilization from Water:
Henry LC: 6.87E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.613E+017 hours (6.722E+015 days)
Half-Life from Model Lake : 1.76E+018 hours (7.333E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 8.95e-007 2.44 1000
Water 20.2 208 1000
Soil 79.7 416 1000
Sediment 0.108 1.87e+003 0
Persistence Time: 454 hr