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CAS Number: 22144-76-9
SMILES : O=C1NC(C3C(=C(C(O)C2C=CCC(C(=O)C(O)(C=CC(OC(=O)C)C123)C)C)C)C)Cc4cccc
c4
CHEM :
MOL FOR: C30 H37 N1 O6
MOL WT : 507.63
------------------------------ 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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 691.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.76E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.68E-018 (Modified Grain method)
Subcooled liquid VP: 3.42E-017 mm Hg (25 deg C, Mod-Grain method)
: 4.56E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2403
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5166 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Amides
a-,b-Ketone alcohol
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-016 atm-m3/mole (1.84E-011 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: 7.672E-020 atm-m3/mole (7.773E-015 Pa-m3/mole)
VP: 2.76E-020 mm Hg (source: MPBPVP)
WS: 0.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -14.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.138
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8707
Biowin2 (Non-Linear Model) : 0.8971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8238 (months )
Biowin4 (Primary Survey Model) : 3.2864 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1930
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4435
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): 4.56E-015 Pa (3.42E-017 mm Hg)
Log Koa (Koawin est ): 18.138
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58E+008
Octanol/air (Koa) model: 3.37E+005
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 = 287.6393 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.774 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 141.137497 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 11.692 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 : 2352 L/kg (MCI method)
Log Koc: 3.372 (MCI method)
Koc : 265.9 L/kg (Kow method)
Log Koc: 2.425 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.313 (BCF = 205.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2174 days (HL = 0.06062 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.414 (BCF = 25.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.414 (BAF = 25.93)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 1.82E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.248E+012 hours (3.02E+011 days)
Half-Life from Model Lake : 7.907E+013 hours (3.295E+012 days)
Removal In Wastewater Treatment:
Total removal: 30.52 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.20 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 0.00467 0.16 1000
Water 13.9 1.44e+003 1000
Soil 83.8 2.88e+003 1000
Sediment 2.3 1.3e+004 0
Persistence Time: 1.63e+003 hr