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CAS Number: 53003-10-4
SMILES : C1(C(C)C(O)C(C)C(=O)(C(CC)C2OC3(C=CC(O)C4(OC(C5OC(C)C(CC)(O)CC5)(C)CC
4)O3)C(C)CC2C))OC(C(C(=O)(O))CC)CCC1C
CHEM : Salinomycin
MOL FOR: C42 H70 O11
MOL WT : 751.02
------------------------------ 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) = 8.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 808.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.37E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 8.49E-021 (Modified Grain method)
MP (exp database): 113 deg C
Subcooled liquid VP: 4.69E-022 mm Hg (25 deg C, Mod-Grain method)
: 6.25E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.079e-006
log Kow used: 8.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.33248 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers-acid
Vinyl/Allyl Alcohols-acid
a-,b-Ketone alcohol-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-025 atm-m3/mole (4.27E-020 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: 3.028E-017 atm-m3/mole (3.068E-012 Pa-m3/mole)
VP: 6.37E-023 mm Hg (source: MPBPVP)
WS: 2.08E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.53 (KowWin est)
Log Kaw used: -22.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.6855
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3098 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7240 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4617
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.9058
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): 6.25E-020 Pa (4.69E-022 mm Hg)
Log Koa (Koawin est ): 31.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.8E+013
Octanol/air (Koa) model: 4.83E+018
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 = 351.3649 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.918 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 : 6052 L/kg (MCI method)
Log Koc: 3.782 (MCI method)
Koc : 6218 L/kg (Kow method)
Log Koc: 3.794 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1945 days (HL = 15.65 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.6)
Log BAF Arnot-Gobas method (upper trophic) = 4.383 (BAF = 2.413e+004)
log Kow used: 8.53 (estimated)
Volatilization from Water:
Henry LC: 4.21E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.811E+021 hours (1.588E+020 days)
Half-Life from Model Lake : 4.158E+022 hours (1.732E+021 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 6.16e-006 0.709 1000
Water 4.07 4.32e+003 1000
Soil 95.8 8.64e+003 1000
Sediment 0.153 3.89e+004 0
Persistence Time: 8.06e+003 hr