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CAS Number: 17090-79-8
SMILES : O5C2(CC(O)C(C)C5C(C)C(OC)C(C)C(=O)O)OC(C)(C1OC(CC)(C3OC(C4OC(O)(CO)C(
C)CC4C)CC3C)CC1)CC2
CHEM : MONENSIN
MOL FOR: C36 H62 O11
MOL WT : 670.89
------------------------------ 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) = 5.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 739.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.17E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 6.89E-021 (Modified Grain method)
Subcooled liquid VP: 1.25E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.67E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00312
log Kow used: 5.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 356.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-024 atm-m3/mole (2.05E-019 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: 1.463E-020 atm-m3/mole (1.482E-015 Pa-m3/mole)
VP: 5.17E-023 mm Hg (source: MPBPVP)
WS: 0.00312 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.43 (KowWin est)
Log Kaw used: -22.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.0016
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5006 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8521 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2880
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1994
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): 1.67E-017 Pa (1.25E-019 mm Hg)
Log Koa (Koawin est ): 27.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E+011
Octanol/air (Koa) model: 8E+014
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 = 194.5666 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.660 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 365.8 L/kg (MCI method)
Log Koc: 2.563 (MCI method)
Koc : 62.05 L/kg (Kow method)
Log Koc: 1.793 (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) = 0.5573 days (HL = 3.608 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.123 (BCF = 1326)
Log BAF Arnot-Gobas method (upper trophic) = 3.190 (BAF = 1551)
log Kow used: 5.43 (estimated)
Volatilization from Water:
Henry LC: 2.02E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.507E+020 hours (3.128E+019 days)
Half-Life from Model Lake : 8.19E+021 hours (3.412E+020 days)
Removal In Wastewater Treatment:
Total removal: 87.33 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.59 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 8.19e-005 1.32 1000
Water 7.2 4.32e+003 1000
Soil 92.6 8.64e+003 1000
Sediment 0.177 3.89e+004 0
Persistence Time: 6.32e+003 hr