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CAS Number: 24292-52-2
SMILES : O=C(c(c(O)cc(OC(OC(C(O)C1O)COC(OC(C(O)C2O)C)C2O)C1O)c3)c3OC)C=Cc(ccc(
OC)c4O)c4
CHEM : 2-Propen-1-one, 1- 4- 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-
D-glucopyranosyl oxy -2-hydroxy-6-methoxyphenyl -
MOL FOR: C29 H36 O15
MOL WT : 624.60
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 863.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.91E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-025 (Modified Grain method)
Subcooled liquid VP: 5.08E-024 mm Hg (25 deg C, Mod-Grain method)
: 6.77E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 692.9
log Kow used: -0.25 (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:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.97E-033 atm-m3/mole (3.01E-028 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: 1.175E-030 atm-m3/mole (1.191E-025 Pa-m3/mole)
VP: 9.91E-028 mm Hg (source: MPBPVP)
WS: 693 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.25 (KowWin est)
Log Kaw used: -30.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9947
Biowin2 (Non-Linear Model) : 0.2087
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6686 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9826 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8856
Biowin6 (MITI Non-Linear Model): 0.0152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7221
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): 6.77E-022 Pa (5.08E-024 mm Hg)
Log Koa (Koawin est ): 30.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E+015
Octanol/air (Koa) model: 1.14E+018
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 = 341.2563 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 343.9163 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.567 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 22.392 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3461 L/kg (MCI method)
Log Koc: 3.539 (MCI method)
Koc : 2.154 L/kg (Kow method)
Log Koc: 0.333 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -3.4064 days (HL = 0.0003923 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9038)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9038)
log Kow used: -0.25 (estimated)
Volatilization from Water:
Henry LC: 2.97E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.927E+029 hours (2.053E+028 days)
Half-Life from Model Lake : 5.375E+030 hours (2.239E+029 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 1.2e-008 0.731 1000
Water 11 900 1000
Soil 86.8 1.8e+003 1000
Sediment 2.19 8.1e+003 0
Persistence Time: 1.88e+003 hr