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CAS Number: 73565-59-0
SMILES : CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O
)O)C(=O))CCC6C3(CCC7(C6=CC(CC7)(C)C(=O)O)C)C)C)C
CHEM :
MOL FOR: C42 H62 O16
MOL WT : 822.95
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1031.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.93E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 9.24E-032 (Modified Grain method)
Subcooled liquid VP: 3.55E-030 mm Hg (25 deg C, Mod-Grain method)
: 4.74E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05722
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2017e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.19E-035 atm-m3/mole (4.24E-030 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: 1.892E-029 atm-m3/mole (1.917E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.0572 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -32.766 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8409
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9891 (months )
Biowin4 (Primary Survey Model) : 3.7014 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8162
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0504
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): 4.73E-028 Pa (3.55E-030 mm Hg)
Log Koa (Koawin est ): 35.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.34E+021
Octanol/air (Koa) model: 8.24E+022
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 = 280.4207 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.463 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 1.911E+005 L/kg (MCI method)
Log Koc: 5.281 (MCI method)
Koc : 1.853 L/kg (Kow method)
Log Koc: 0.268 (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) = 0.6626 days (HL = 4.598 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.780 (BCF = 60.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.780 (BAF = 60.29)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 4.19E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.009E+031 hours (1.67E+030 days)
Half-Life from Model Lake : 4.373E+032 hours (1.822E+031 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 9.73e-005 0.882 1000
Water 3.37 1.44e+003 1000
Soil 56.6 2.88e+003 1000
Sediment 40 1.3e+004 0
Persistence Time: 4.62e+003 hr