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CAS Number: 7085-55-4
SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)OCCO)c5cc(c(cc
5)OCCO)OCCO)O)O)O)O)O)O
CHEM :
MOL FOR: C33 H42 O19
MOL WT : 742.69
------------------------------ 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) = -2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1044.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 3.08E-032 (Modified Grain method)
Subcooled liquid VP: 1.18E-030 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.93e+004
log Kow used: -2.86 (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:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-034 atm-m3/mole (3.39E-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: 5.063E-035 atm-m3/mole (5.130E-030 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.93E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.86 (KowWin est)
Log Kaw used: -31.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0834
Biowin2 (Non-Linear Model) : 0.1485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7644 (weeks )
Biowin4 (Primary Survey Model) : 4.2283 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4335
Biowin6 (MITI Non-Linear Model): 0.2040
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4226
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): 1.57E-028 Pa (1.18E-030 mm Hg)
Log Koa (Koawin est ): 29.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+022
Octanol/air (Koa) model: 2.48E+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 = 403.2731 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.097 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 : 7.401E+004 L/kg (MCI method)
Log Koc: 4.869 (MCI method)
Koc : 0.04287 L/kg (Kow method)
Log Koc: -1.368 (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) = -4.3381 days (HL = 4.591e-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: -2.86 (estimated)
Volatilization from Water:
Henry LC: 3.34E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.777E+030 hours (1.99E+029 days)
Half-Life from Model Lake : 5.211E+031 hours (2.171E+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 0.00728 0.287 1000
Water 12.5 360 1000
Soil 62.7 720 1000
Sediment 24.7 3.24e+003 0
Persistence Time: 830 hr