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CAS Number: 114892-44-3
SMILES : CC(C(c1cc(c(c(c1)OC)OC)OC)O)Oc2c(cc(cc2OC)C=CCO)OC
CHEM :
MOL FOR: C23 H30 O8
MOL WT : 434.49
------------------------------ 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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 543.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.91E-012 (Modified Grain method)
Subcooled liquid VP: 2.48E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.3E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.39
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3095 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.53E-017 atm-m3/mole (3.58E-012 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: 4.445E-016 atm-m3/mole (4.504E-011 Pa-m3/mole)
VP: 1.43E-014 mm Hg (source: MPBPVP)
WS: 18.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -14.841 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6496
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2102 (months )
Biowin4 (Primary Survey Model) : 3.9425 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9499
Biowin6 (MITI Non-Linear Model): 0.7637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0567
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): 3.31E-010 Pa (2.48E-012 mm Hg)
Log Koa (Koawin est ): 17.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E+003
Octanol/air (Koa) model: 3.81E+004
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 = 287.1718 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 294.7718 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.817 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 26.126 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.446E+004 L/kg (MCI method)
Log Koc: 4.388 (MCI method)
Koc : 32.65 L/kg (Kow method)
Log Koc: 1.514 (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 = 0.961 (BCF = 9.151 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2203 days (HL = 0.06022 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.045 (BCF = 11.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.045 (BAF = 11.1)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 3.53E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.457E+013 hours (1.441E+012 days)
Half-Life from Model Lake : 3.772E+014 hours (1.571E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.73 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.64 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 8.1e-005 0.732 1000
Water 6.96 1.44e+003 1000
Soil 80.1 2.88e+003 1000
Sediment 12.9 1.3e+004 0
Persistence Time: 3.27e+003 hr