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CAS Number: 74565-72-3
SMILES : c1ccc(cc1)C=CC(=O)OC2C(OC(C(C2O)O)OC(=O)C=Cc3ccccc3)COC4C(C(C(C(O4)CO
)O)O)O
CHEM :
MOL FOR: C30 H34 O13
MOL WT : 602.60
------------------------------ 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) = -1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 789.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 347.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-023 (Modified Grain method)
Subcooled liquid VP: 2.27E-021 mm Hg (25 deg C, Mod-Grain method)
: 3.02E-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): 4087
log Kow used: -1.67 (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:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-027 atm-m3/mole (1.07E-022 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: 9.157E-029 atm-m3/mole (9.278E-024 Pa-m3/mole)
VP: 4.72E-025 mm Hg (source: MPBPVP)
WS: 4.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.67 (KowWin est)
Log Kaw used: -25.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9755
Biowin2 (Non-Linear Model) : 0.9326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1258 (weeks )
Biowin4 (Primary Survey Model) : 4.1935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9083
Biowin6 (MITI Non-Linear Model): 0.0325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8391
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): 3.03E-019 Pa (2.27E-021 mm Hg)
Log Koa (Koawin est ): 23.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E+012
Octanol/air (Koa) model: 1.21E+011
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 = 178.9041 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 184.2241 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (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 : 3401 L/kg (MCI method)
Log Koc: 3.532 (MCI method)
Koc : 0.05964 L/kg (Kow method)
Log Koc: -1.224 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.778E-003 L/mol-sec
Kb Half-Life at pH 8: 2.502 years
Kb Half-Life at pH 7: 25.020 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.3594 days (HL = 4.372e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.67 (estimated)
Volatilization from Water:
Henry LC: 1.06E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.356E+024 hours (5.65E+022 days)
Half-Life from Model Lake : 1.479E+025 hours (6.163E+023 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 2.23e-005 1.29 1000
Water 15.7 360 1000
Soil 82.6 720 1000
Sediment 1.68 3.24e+003 0
Persistence Time: 794 hr