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CAS Number: 114449-12-6
SMILES : CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OC4
5COC(C4COC5c6cc(c(cc6)O)OC)c7cc(c(cc7)O)OC)O)O)O
CHEM :
MOL FOR: C43 H54 O22
MOL WT : 922.90
------------------------------ 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) = -2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1119.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.55E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 4.73E-035 (Modified Grain method)
Subcooled liquid VP: 1.82E-033 mm Hg (25 deg C, Mod-Grain method)
: 2.42E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 205.8
log Kow used: -2.66 (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
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-045 atm-m3/mole (1.42E-040 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: 5.901E-033 atm-m3/mole (5.979E-028 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 206 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.66 (KowWin est)
Log Kaw used: -43.241 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3524
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2836 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8923 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7721
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1293
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): 2.43E-031 Pa (1.82E-033 mm Hg)
Log Koa (Koawin est ): 40.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E+025
Octanol/air (Koa) model: 9.35E+027
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 = 395.6121 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.466 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 33.894 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 : 8503 L/kg (MCI method)
Log Koc: 3.930 (MCI method)
Koc : 0.02047 L/kg (Kow method)
Log Koc: -1.689 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.877E-002 L/mol-sec
Kb Half-Life at pH 8: 206.901 days
Kb Half-Life at pH 7: 5.665 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) = -6.0304 days (HL = 9.324e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -2.66 (estimated)
Volatilization from Water:
Henry LC: 1.4E-045 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.27E+042 hours (5.294E+040 days)
Half-Life from Model Lake : 1.386E+043 hours (5.775E+041 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 1.53e-011 0.302 1000
Water 10.4 900 1000
Soil 84.4 1.8e+003 1000
Sediment 5.14 8.1e+003 0
Persistence Time: 1.94e+003 hr