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CAS Number: 32619-42-4
SMILES : O1C(OC3OC(CO)C(O)C(O)C3O)C(=CC)C(CC(=O)OCCc2cc(O)c(O)cc2)C(C(=O)OC)=C
1
CHEM :
MOL FOR: C25 H32 O13
MOL WT : 540.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 711.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 311.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.98E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.98E-017 (Modified Grain method)
MP (exp database): 88 deg C
Subcooled liquid VP: 1.2E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.6E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1734
log Kow used: -0.08 (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
Esters
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-029 atm-m3/mole (1.13E-024 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: 1.222E-022 atm-m3/mole (1.238E-017 Pa-m3/mole)
VP: 2.98E-019 mm Hg (source: MPBPVP)
WS: 1.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.08 (KowWin est)
Log Kaw used: -27.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.259
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7177
Biowin2 (Non-Linear Model) : 0.5174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9369 (weeks )
Biowin4 (Primary Survey Model) : 4.0252 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7865
Biowin6 (MITI Non-Linear Model): 0.0573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7404
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): 1.6E-016 Pa (1.2E-018 mm Hg)
Log Koa (Koawin est ): 27.259
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E+010
Octanol/air (Koa) model: 4.46E+014
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 = 258.9497 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.740 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 : 99.8 L/kg (MCI method)
Log Koc: 1.999 (MCI method)
Koc : 0.9743 L/kg (Kow method)
Log Koc: -0.011 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.285E-002 L/mol-sec
Kb Half-Life at pH 8: 351.118 days
Kb Half-Life at pH 7: 9.613 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) = -4.6443 days (HL = 2.269e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9092)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9092)
log Kow used: -0.08 (estimated)
Volatilization from Water:
Henry LC: 1.12E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.215E+026 hours (5.064E+024 days)
Half-Life from Model Lake : 1.326E+027 hours (5.524E+025 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 9.07e-013 0.36 1000
Water 19.4 360 1000
Soil 80.5 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 745 hr