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: 122575-51-3
SMILES : CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OCC2
CC(C(C(C2O)O)O)c3c(cc4c(c3O)C(=O)c5cc(c(cc5O4)O)O)O
CHEM :
MOL FOR: C46 H52 O18
MOL WT : 892.92
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1184.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-039 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-037 (Modified Grain method)
Subcooled liquid VP: 6.89E-036 mm Hg (25 deg C, Mod-Grain method)
: 9.19E-034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.859e-005
log Kow used: 4.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 860.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.15E-040 atm-m3/mole (6.23E-035 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: 4.109E-026 atm-m3/mole (4.164E-021 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2.86E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.99 (KowWin est)
Log Kaw used: -37.600 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 42.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.0912
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6876 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0589 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7515
Biowin6 (MITI Non-Linear Model): 0.0016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8267
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): 9.19E-034 Pa (6.89E-036 mm Hg)
Log Koa (Koawin est ): 42.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.27E+027
Octanol/air (Koa) model: 9.55E+029
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 = 675.6574 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.398 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 16.932501 E-17 cm3/molecule-sec
Half-Life = 0.068 Days (at 7E11 mol/cm3)
Half-Life = 1.624 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 : 5.621E+008 L/kg (MCI method)
Log Koc: 8.750 (MCI method)
Koc : 3188 L/kg (Kow method)
Log Koc: 3.504 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.142E-003 L/mol-sec
Kb Half-Life at pH 8: 19.239 years
Kb Half-Life at pH 7: 192.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.118 (BCF = 131.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8238 days (HL = 1.501e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.49)
log Kow used: 4.99 (estimated)
Volatilization from Water:
Henry LC: 6.15E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.845E+036 hours (1.185E+035 days)
Half-Life from Model Lake : 3.103E+037 hours (1.293E+036 days)
Removal In Wastewater Treatment:
Total removal: 77.38 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 76.71 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 0.000705 0.308 1000
Water 1.53 900 1000
Soil 37.8 1.8e+003 1000
Sediment 60.7 8.1e+003 0
Persistence Time: 3.96e+003 hr