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CAS Number: 17575-22-3
SMILES : CC1OC(CC(O)C1OC4CC(O)C(OC3CC(OC(=O)(C))C(OC2OC(CO)C(O)C(O)C2O)C(C)O3)
C(C)O4)OC9CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C9
CHEM : Lanatoside-C
MOL FOR: C49 H76 O20
MOL WT : 985.14
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.77
Log Kow (Exper. database match) = 0.07
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1152.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-038 (Modified Grain method)
VP (Pa, 25 deg C) : 2.87E-036 (Modified Grain method)
Subcooled liquid VP: 1.1E-034 mm Hg (25 deg C, Mod-Grain method)
: 1.47E-032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3613
log Kow used: 0.07 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-036 atm-m3/mole (2.82E-031 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: 3.588E-030 atm-m3/mole (3.635E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.361 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (exp database)
Log Kaw used: -33.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.014
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.5927
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7166 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2523 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3924
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0093
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): 1.47E-032 Pa (1.1E-034 mm Hg)
Log Koa (Koawin est ): 34.014
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E+026
Octanol/air (Koa) model: 2.54E+021
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 = 308.5096 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.962 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 1.926E+006 L/kg (MCI method)
Log Koc: 6.285 (MCI method)
Koc : 0.2374 L/kg (Kow method)
Log Koc: -0.624 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 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) = -3.0341 days (HL = 0.0009244 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9156)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9156)
log Kow used: 0.07 (expkow database)
Volatilization from Water:
Henry LC: 2.78E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.61E+032 hours (2.754E+031 days)
Half-Life from Model Lake : 7.211E+033 hours (3.005E+032 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00291 0.68 1000
Water 0.894 4.32e+003 1000
Soil 41.7 8.64e+003 1000
Sediment 57.4 3.89e+004 0
Persistence Time: 1.05e+004 hr