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CAS Number: 139742-12-4
SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C(=O))CCC5(C4CC=C6C5(CCC7
(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
CHEM :
MOL FOR: C47 H70 O20
MOL WT : 955.07
------------------------------ 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) = -1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1185.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-039 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-037 (Modified Grain method)
Subcooled liquid VP: 5.84E-036 mm Hg (25 deg C, Mod-Grain method)
: 7.79E-034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 62.09
log Kow used: -1.84 (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:
Aldehydes (Mono)-acid
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-037 atm-m3/mole (2.38E-032 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: 2.024E-032 atm-m3/mole (2.051E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 62.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.84 (KowWin est)
Log Kaw used: -35.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2448
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1115 (months )
Biowin4 (Primary Survey Model) : 3.7596 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2604
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1960
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): 7.79E-034 Pa (5.84E-036 mm Hg)
Log Koa (Koawin est ): 33.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E+027
Octanol/air (Koa) model: 3.69E+020
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 = 447.3741 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.214 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
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 : 2.621E+005 L/kg (MCI method)
Log Koc: 5.418 (MCI method)
Koc : 0.003692 L/kg (Kow method)
Log Koc: -2.433 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.546E-009 L/mol-sec
Kb Half-Life at pH 8: 3.960E+006 years
Kb Half-Life at pH 7: 3.960E+007 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) = -2.6658 days (HL = 0.002159 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.84 (estimated)
Volatilization from Water:
Henry LC: 2.35E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.7E+033 hours (3.208E+032 days)
Half-Life from Model Lake : 8.399E+034 hours (3.5E+033 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 0.0064 0.487 1000
Water 3.69 1.44e+003 1000
Soil 40.7 2.88e+003 1000
Sediment 55.6 1.3e+004 0
Persistence Time: 3.51e+003 hr