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CAS Number: 573-44-4
SMILES : COc1cc(cc(c1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)c5cc(c(c(c5)OC)OC
6C(C(C(C(O6)CO)O)O)O)OC
CHEM :
MOL FOR: C34 H46 O18
MOL WT : 742.73
------------------------------ 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) = -3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 965.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 2.59E-029 (Modified Grain method)
Subcooled liquid VP: 9.94E-028 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9766
log Kow used: -3.20 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-034 atm-m3/mole (1.34E-029 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: 1.001E-034 atm-m3/mole (1.014E-029 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 9.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.20 (KowWin est)
Log Kaw used: -32.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0658
Biowin2 (Non-Linear Model) : 0.7643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4542 (weeks-months)
Biowin4 (Primary Survey Model) : 4.2355 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2715
Biowin6 (MITI Non-Linear Model): 0.0749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5888
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): 1.33E-025 Pa (9.94E-028 mm Hg)
Log Koa (Koawin est ): 29.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E+019
Octanol/air (Koa) model: 2.85E+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 = 363.4068 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.191 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.398E+006 L/kg (MCI method)
Log Koc: 6.146 (MCI method)
Koc : 0.01207 L/kg (Kow method)
Log Koc: -1.918 (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) = -4.0750 days (HL = 8.413e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.20 (estimated)
Volatilization from Water:
Henry LC: 1.33E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.2E+031 hours (4.999E+029 days)
Half-Life from Model Lake : 1.309E+032 hours (5.453E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.33e-006 0.706 1000
Water 2.06 900 1000
Soil 42.5 1.8e+003 1000
Sediment 55.4 8.1e+003 0
Persistence Time: 3.87e+003 hr