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CAS Number: 77690-92-7
SMILES : COc1c(ccc(c1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3c4c(cc5c(c4O)C(=O)C=C
(O5)c6ccc(cc6)O)OC)CO)O)O)O)O)O)O
CHEM :
MOL FOR: C38 H40 O18
MOL WT : 784.73
------------------------------ 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) = 0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1066.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 4.59E-033 (Modified Grain method)
Subcooled liquid VP: 1.76E-031 mm Hg (25 deg C, Mod-Grain method)
: 2.35E-029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.311
log Kow used: 0.98 (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 Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.05E-041 atm-m3/mole (5.11E-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: 1.944E-031 atm-m3/mole (1.970E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 5.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (KowWin est)
Log Kaw used: -38.685 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2084
Biowin2 (Non-Linear Model) : 0.7992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5113 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0202 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8749
Biowin6 (MITI Non-Linear Model): 0.0093
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7141
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): 2.35E-029 Pa (1.76E-031 mm Hg)
Log Koa (Koawin est ): 39.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E+023
Octanol/air (Koa) model: 1.14E+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 = 387.2964 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 389.9565 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 19.884 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 19.749 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 142.878 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 130.971 Min (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 : 1.661E+005 L/kg (MCI method)
Log Koc: 5.220 (MCI method)
Koc : 13.03 L/kg (Kow method)
Log Koc: 1.115 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec
Kb Half-Life at pH 8: 325.074 days
Kb Half-Life at pH 7: 8.900 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) = -4.4015 days (HL = 3.967e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.027 (BCF = 1.063)
Log BAF Arnot-Gobas method (upper trophic) = 0.027 (BAF = 1.063)
log Kow used: 0.98 (estimated)
Volatilization from Water:
Henry LC: 5.05E-041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.248E+037 hours (1.353E+036 days)
Half-Life from Model Lake : 3.543E+038 hours (1.476E+037 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 3.81e-009 0.519 1000
Water 4.85 900 1000
Soil 56.7 1.8e+003 1000
Sediment 38.5 8.1e+003 0
Persistence Time: 2.9e+003 hr