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CAS Number: 119067-83-3
SMILES : C1C(C(C(O1)OC2C(C(OC(C2O)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5ccc(cc5)O)COC(
=O)CC(=O)O)O)O)(CO)O
CHEM :
MOL FOR: C29 H30 O18
MOL WT : 666.55
------------------------------ 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) = -2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 956.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.1E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 5.46E-029 (Modified Grain method)
Subcooled liquid VP: 2.1E-027 mm Hg (25 deg C, Mod-Grain method)
: 2.8E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.02e+004
log Kow used: -2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.57E-041 atm-m3/mole (5.65E-036 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: 2.182E-035 atm-m3/mole (2.211E-030 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 4.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.18 (KowWin est)
Log Kaw used: -38.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2248
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7126 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0000 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7821
Biowin6 (MITI Non-Linear Model): 0.0149
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0524
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): 2.8E-025 Pa (2.1E-027 mm Hg)
Log Koa (Koawin est ): 36.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E+019
Octanol/air (Koa) model: 7.13E+023
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 = 371.0103 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.757 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
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 : 10.94 L/kg (MCI method)
Log Koc: 1.039 (MCI method)
Koc : 0.02825 L/kg (Kow method)
Log Koc: -1.549 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.394E+000 L/mol-sec
Kb Half-Life at pH 8: 1.487 days
Kb Half-Life at pH 7: 14.872 days
(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) = -5.0580 days (HL = 8.749e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.18 (estimated)
Volatilization from Water:
Henry LC: 5.57E-041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.714E+037 hours (1.131E+036 days)
Half-Life from Model Lake : 2.96E+038 hours (1.234E+037 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 8.79e-013 0.298 1000
Water 34.3 900 1000
Soil 65.6 1.8e+003 1000
Sediment 0.0834 8.1e+003 0
Persistence Time: 1.16e+003 hr