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CAS Number: 117895-00-8
SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=Cc3cc(c(cc3)O)O)CO)OCCc4cc(c(cc4)O)
O)O)OC5C(C(C(CO5)O)O)O)O)O
CHEM :
MOL FOR: C34 H44 O19
MOL WT : 756.72
------------------------------ 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) = -0.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1035.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.87E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 6.5E-032 (Modified Grain method)
Subcooled liquid VP: 2.5E-030 mm Hg (25 deg C, Mod-Grain method)
: 3.33E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 226.9
log Kow used: -0.71 (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
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 4.388E-033 atm-m3/mole (4.446E-028 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 227 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1063
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8856 (weeks )
Biowin4 (Primary Survey Model) : 3.9229 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4975
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2800
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): 3.33E-028 Pa (2.5E-030 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E+021
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 282.1333 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 284.7933 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.296 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.041 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 785.828 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.495E+004 L/kg (MCI method)
Log Koc: 4.175 (MCI method)
Koc : 0.5857 L/kg (Kow method)
Log Koc: -0.232 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec
Kb Half-Life at pH 8: 2.579 years
Kb Half-Life at pH 7: 25.792 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) = -5.4776 days (HL = 3.33e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8967)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8967)
log Kow used: -0.71 (estimated)
Volatilization from Water:
Henry LC: 2.14E-036 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.536E+032 hours (3.14E+031 days)
Half-Life from Model Lake : 8.222E+033 hours (3.426E+032 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 3.97e-005 0.879 1000
Water 14.6 360 1000
Soil 79 720 1000
Sediment 6.4 3.24e+003 0
Persistence Time: 832 hr