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CAS Number: 105279-10-5
SMILES : COc1cc(cc(c1OC(CO)C(c2cc(c(cc2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO
CHEM :
MOL FOR: C27 H36 O13
MOL WT : 568.58
------------------------------ 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) = -1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 790.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 348.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.29E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 5.72E-023 (Modified Grain method)
Subcooled liquid VP: 2.09E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.78E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.214e+004
log Kow used: -1.96 (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:
Benzyl Alcohols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.87E-026 atm-m3/mole (7.98E-021 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: 2.644E-029 atm-m3/mole (2.679E-024 Pa-m3/mole)
VP: 4.29E-025 mm Hg (source: MPBPVP)
WS: 1.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.96 (KowWin est)
Log Kaw used: -23.492 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.9002
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7632 (weeks )
Biowin4 (Primary Survey Model) : 4.3094 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3310
Biowin6 (MITI Non-Linear Model): 0.7625
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.6778
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): 2.79E-019 Pa (2.09E-021 mm Hg)
Log Koa (Koawin est ): 21.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+013
Octanol/air (Koa) model: 8.36E+008
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 = 354.8898 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 362.4898 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.700 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.245 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 : 5.65E+005 L/kg (MCI method)
Log Koc: 5.752 (MCI method)
Koc : 0.1095 L/kg (Kow method)
Log Koc: -0.961 (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) = -3.5073 days (HL = 0.0003109 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.96 (estimated)
Volatilization from Water:
Henry LC: 7.87E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.774E+022 hours (7.391E+020 days)
Half-Life from Model Lake : 1.935E+023 hours (8.063E+021 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 0.000996 0.613 1000
Water 5.29 360 1000
Soil 46.9 720 1000
Sediment 47.8 3.24e+003 0
Persistence Time: 1.37e+003 hr