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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

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