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CAS Number: 175413-23-7
SMILES : Cc1cc(c(c2c1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=Cc4ccccc4)
OC
CHEM :
MOL FOR: C29 H32 O10
MOL WT : 540.57
------------------------------ 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) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 726.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-020 (Modified Grain method)
Subcooled liquid VP: 3.82E-019 mm Hg (25 deg C, Mod-Grain method)
: 5.1E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.876
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 641.79 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.26E-023 atm-m3/mole (3.30E-018 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: 2.786E-023 atm-m3/mole (2.823E-018 Pa-m3/mole)
VP: 1.91E-022 mm Hg (source: MPBPVP)
WS: 4.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -20.875 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4053
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8732 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8002
Biowin6 (MITI Non-Linear Model): 0.1695
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2170
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): 5.09E-017 Pa (3.82E-019 mm Hg)
Log Koa (Koawin est ): 23.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E+010
Octanol/air (Koa) model: 3.13E+010
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 = 323.0700 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 325.7300 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.837 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.643 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.737500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 244.933 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 211.909 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 : 1057 L/kg (MCI method)
Log Koc: 3.024 (MCI method)
Koc : 30.69 L/kg (Kow method)
Log Koc: 1.487 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.630E-004 L/mol-sec
Kb Half-Life at pH 8: 83.501 years
Kb Half-Life at pH 7: 835.011 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.298 (BCF = 1.988 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6269 days (HL = 0.002361 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.489 (BCF = 3.085)
Log BAF Arnot-Gobas method (upper trophic) = 0.489 (BAF = 3.085)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 3.26E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.176E+019 hours (1.74E+018 days)
Half-Life from Model Lake : 4.555E+020 hours (1.898E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.42 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 0.00137 0.665 1000
Water 12.1 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.708 8.1e+003 0
Persistence Time: 1.77e+003 hr