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CAS Number: 171674-97-8
SMILES : CC=CC(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(
C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)O)O)O
CHEM :
MOL FOR: C46 H76 O15
MOL WT : 869.11
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1017.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 2.92E-031 (Modified Grain method)
Subcooled liquid VP: 1.12E-029 mm Hg (25 deg C, Mod-Grain method)
: 1.5E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.008668
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8838e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.47E-026 atm-m3/mole (5.54E-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: 1.319E-028 atm-m3/mole (1.337E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00867 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -23.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3726
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7632 (months )
Biowin4 (Primary Survey Model) : 3.1817 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8143
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3795
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): 1.49E-027 Pa (1.12E-029 mm Hg)
Log Koa (Koawin est ): 26.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+021
Octanol/air (Koa) model: 8.51E+013
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 = 297.5738 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 300.2338 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.880 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 25.650 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 37.877 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 37.389 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 9.795E+007 L/kg (MCI method)
Log Koc: 7.991 (MCI method)
Koc : 18.74 L/kg (Kow method)
Log Koc: 1.273 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.924E-002 L/mol-sec
Kb Half-Life at pH 8: 1.141 years
Kb Half-Life at pH 7: 11.413 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.575 (BCF = 37.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4762 days (HL = 0.03341 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.075 (BCF = 11.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.075 (BAF = 11.89)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 5.47E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.155E+022 hours (1.315E+021 days)
Half-Life from Model Lake : 3.442E+023 hours (1.434E+022 days)
Removal In Wastewater Treatment:
Total removal: 4.86 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 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 0.00361 0.364 1000
Water 1.3 1.44e+003 1000
Soil 29.5 2.88e+003 1000
Sediment 69.2 1.3e+004 0
Persistence Time: 4.76e+003 hr