This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 76-66-4
SMILES : c(ccc1C2(CC3)C(CC(C4CC)C(=COC)C(=O)OC)N3C4)cc1NC2(=O)
CHEM : Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, meth
yl ester, (7.beta.,16E,20.alpha.)- (9CI)
MOL FOR: C22 H28 N2 O4
MOL WT : 384.48
------------------------------ 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) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.18E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.91E-009 (Modified Grain method)
MP (exp database): 216 deg C
Subcooled liquid VP: 5.62E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.5E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.82
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 347.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Aliphatic Amines
Vinyl/Allyl Ethers
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-016 atm-m3/mole (2.93E-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: 1.471E-012 atm-m3/mole (1.490E-007 Pa-m3/mole)
VP: 5.18E-011 mm Hg (source: MPBPVP)
WS: 17.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -13.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2123
Biowin2 (Non-Linear Model) : 0.0450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9599 (months )
Biowin4 (Primary Survey Model) : 3.2762 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2289
Biowin6 (MITI Non-Linear Model): 0.0143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2559
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): 7.49E-007 Pa (5.62E-009 mm Hg)
Log Koa (Koawin est ): 16.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4
Octanol/air (Koa) model: 1.11E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.5363 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.876 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2053 L/kg (MCI method)
Log Koc: 3.312 (MCI method)
Koc : 154.2 L/kg (Kow method)
Log Koc: 2.188 (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)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.468 (BCF = 29.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1605 days (HL = 0.00691 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.607 (BCF = 4.043)
Log BAF Arnot-Gobas method (upper trophic) = 0.607 (BAF = 4.043)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 2.9E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.959E+012 hours (1.649E+011 days)
Half-Life from Model Lake : 4.319E+013 hours (1.799E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.95 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 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 2.52e-007 1.29 1000
Water 8.88 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.26 1.3e+004 0
Persistence Time: 2.87e+003 hr