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CAS Number: 79748-81-5
SMILES : O1C2(C1C(CCO)(O)NC2(=O))C(=O)(C(=CC=CC(=CC(=CC(C(=O)(OC))=CC)C)C)C)
CHEM : Fusarin C
MOL FOR: C23 H29 N1 O7
MOL WT : 431.49
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.71E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 6.28E-015 (Modified Grain method)
Subcooled liquid VP: 1.91E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.55E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05914
log Kow used: 5.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28610 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Epoxides, mono
Vinyl/Allyl Ketones
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-020 atm-m3/mole (4.86E-015 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: 4.522E-016 atm-m3/mole (4.582E-011 Pa-m3/mole)
VP: 4.71E-017 mm Hg (source: MPBPVP)
WS: 0.0591 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.29 (KowWin est)
Log Kaw used: -17.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3768
Biowin2 (Non-Linear Model) : 0.0718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0362 (months )
Biowin4 (Primary Survey Model) : 3.4502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4649
Biowin6 (MITI Non-Linear Model): 0.0442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4923
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): 2.55E-012 Pa (1.91E-014 mm Hg)
Log Koa (Koawin est ): 22.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E+006
Octanol/air (Koa) model: 2.44E+010
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 = 376.2256 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.469 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 40.625000 E-17 cm3/molecule-sec
Half-Life = 0.028 Days (at 7E11 mol/cm3)
Half-Life = 40.621 Min
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 : 10.25 L/kg (MCI method)
Log Koc: 1.011 (MCI method)
Koc : 1102 L/kg (Kow method)
Log Koc: 3.042 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 9.216E-008 L/mol-sec
Ka Half-Life at pH 7: 2.383E+006 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.157 (BCF = 1437 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7079 days (HL = 0.196 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.908 (BCF = 80.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.908 (BAF = 80.85)
log Kow used: 5.29 (estimated)
Volatilization from Water:
Henry LC: 4.79E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.539E+016 hours (1.058E+015 days)
Half-Life from Model Lake : 2.77E+017 hours (1.154E+016 days)
Removal In Wastewater Treatment:
Total removal: 84.99 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.26 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 3.83e-005 0.34 1000
Water 36.8 1.44e+003 1000
Soil 63.1 2.88e+003 1000
Sediment 0.0887 1.3e+004 0
Persistence Time: 1.43e+003 hr