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CAS Number: 126882-52-8
SMILES : COc1cc(cc(c1O)OC)CC2COC(C2COC3C(C(C(CO3)O)O)O)c4cc(c(c(c4)OC)O)OC
CHEM :
MOL FOR: C27 H36 O12
MOL WT : 552.58
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 715.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.12E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 6.83E-020 (Modified Grain method)
Subcooled liquid VP: 8.88E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.65
log Kow used: 1.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80466 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-030 atm-m3/mole (4.51E-025 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: 8.938E-024 atm-m3/mole (9.056E-019 Pa-m3/mole)
VP: 5.12E-022 mm Hg (source: MPBPVP)
WS: 41.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (KowWin est)
Log Kaw used: -27.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7325
Biowin2 (Non-Linear Model) : 0.4049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2374 (months )
Biowin4 (Primary Survey Model) : 3.7290 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5980
Biowin6 (MITI Non-Linear Model): 0.0254
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5701
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): 1.18E-016 Pa (8.88E-019 mm Hg)
Log Koa (Koawin est ): 28.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E+010
Octanol/air (Koa) model: 1.51E+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 = 285.6837 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.957 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 : 3574 L/kg (MCI method)
Log Koc: 3.553 (MCI method)
Koc : 7.19 L/kg (Kow method)
Log Koc: 0.857 (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 = 0.359 (BCF = 2.287 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2244 days (HL = 0.0005965 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.054 (BCF = 1.132)
Log BAF Arnot-Gobas method (upper trophic) = 0.054 (BAF = 1.132)
log Kow used: 1.05 (estimated)
Volatilization from Water:
Henry LC: 4.45E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.093E+026 hours (1.289E+025 days)
Half-Life from Model Lake : 3.374E+027 hours (1.406E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 5.15e-011 0.899 1000
Water 8.57 1.44e+003 1000
Soil 89.2 2.88e+003 1000
Sediment 2.22 1.3e+004 0
Persistence Time: 2.91e+003 hr