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CAS Number: 107740-46-5
SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5cc(c(cc5)O
)OC)O)O)O)O)O)O
CHEM :
MOL FOR: C28 H32 O16
MOL WT : 624.56
------------------------------ 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) = -0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 901.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 5.41E-027 (Modified Grain method)
Subcooled liquid VP: 2.08E-025 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2048
log Kow used: -0.80 (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:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-036 atm-m3/mole (9.16E-031 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: 1.629E-032 atm-m3/mole (1.651E-027 Pa-m3/mole)
VP: 4.06E-029 mm Hg (source: MPBPVP)
WS: 2.05E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.80 (KowWin est)
Log Kaw used: -33.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6312
Biowin2 (Non-Linear Model) : 0.0022
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7745 (weeks )
Biowin4 (Primary Survey Model) : 3.9355 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7434
Biowin6 (MITI Non-Linear Model): 0.0055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5942
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): 2.77E-023 Pa (2.08E-025 mm Hg)
Log Koa (Koawin est ): 32.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+017
Octanol/air (Koa) model: 1.05E+020
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 = 370.8767 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.765 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 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 : 355.8 L/kg (MCI method)
Log Koc: 2.551 (MCI method)
Koc : 1.274 L/kg (Kow method)
Log Koc: 0.105 (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) = -3.9242 days (HL = 0.0001191 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.896)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.896)
log Kow used: -0.80 (estimated)
Volatilization from Water:
Henry LC: 9.04E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.619E+032 hours (6.744E+030 days)
Half-Life from Model Lake : 1.766E+033 hours (7.357E+031 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 2.17e-009 0.298 1000
Water 17 360 1000
Soil 82.7 720 1000
Sediment 0.254 3.24e+003 0
Persistence Time: 773 hr