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CAS Number: 18916-17-1
SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(cc4)O)O)CO)O)O)
O)O)O
CHEM : 3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-a-L
-mannopyranosyl)--L-glucopyranoside
MOL FOR: C27 H34 O14
MOL WT : 582.56
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 v1.67 estimate) = 0.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 850.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 3.66E-025 (Modified Grain method)
Subcooled liquid VP: 1.41E-023 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 381.4
log Kow used: 0.37 (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:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-031 atm-m3/mole (5.11E-026 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: 5.527E-030 atm-m3/mole (5.600E-025 Pa-m3/mole)
VP: 2.75E-027 mm Hg (source: MPBPVP)
WS: 381 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.37 (KowWin est)
Log Kaw used: -28.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9213
Biowin2 (Non-Linear Model) : 0.0230
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8593 (weeks )
Biowin4 (Primary Survey Model) : 3.8602 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6732
Biowin6 (MITI Non-Linear Model): 0.0083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5618
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): 1.88E-021 Pa (1.41E-023 mm Hg)
Log Koa (Koawin est ): 29.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E+015
Octanol/air (Koa) model: 2.79E+016
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 = 329.1454 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.397 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2326 L/kg (MCI method)
Log Koc: 3.367 (MCI method)
Koc : 6.125 L/kg (Kow method)
Log Koc: 0.787 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9958 days (HL = 0.000101 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.028 (BCF = 0.938)
Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.938)
log Kow used: 0.37 (estimated)
Volatilization from Water:
Henry LC: 5.04E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.804E+027 hours (1.168E+026 days)
Half-Life from Model Lake : 3.059E+028 hours (1.274E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 1.75e-006 0.78 1000
Water 15.9 360 1000
Soil 82.9 720 1000
Sediment 1.2 3.24e+003 0
Persistence Time: 790 hr