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CAS Number: 178671-58-4
SMILES : c1ccc(cc1)C(=C(C(#N))C(=O)OCC(COC(=O)C(=C(c2ccccc2)c3ccccc3)C(#N))(CO
C(=O)C(=C(c4ccccc4)c5ccccc5)C(#N))COC(=O)C(=C(c6ccccc6)c7ccccc7)C(#N)
)c8ccccc8
CHEM :
MOL FOR: C69 H48 N4 O8
MOL WT : 1061.17
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1270.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.62E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 3.49E-031 (Modified Grain method)
Subcooled liquid VP: 1.34E-029 mm Hg (25 deg C, Mod-Grain method)
: 1.79E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.325e-013
log Kow used: 13.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0612e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Nitriles
Nitriles, Polyaliphatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-034 atm-m3/mole (2.30E-029 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: 6.006E-018 atm-m3/mole (6.085E-013 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2.33E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.42 (KowWin est)
Log Kaw used: -32.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 45.452
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 3.0079
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0494 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8574 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1893
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7785
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): 1.79E-027 Pa (1.34E-029 mm Hg)
Log Koa (Koawin est ): 45.452
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E+021
Octanol/air (Koa) model: 6.95E+032
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 = 46.6577 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.751 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.040000 E-17 cm3/molecule-sec
Half-Life = 0.227 Days (at 7E11 mol/cm3)
Half-Life = 5.457 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 : 1E+010 L/kg (MCI method)
Log Koc: 17.357 (MCI method)
Koc : 1.003E+009 L/kg (Kow method)
Log Koc: 9.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.586E-003 L/mol-sec
Kb Half-Life at pH 8: 8.494 years
Kb Half-Life at pH 7: 84.944 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.976 (BCF = 9.457 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3514 days (HL = 0.4452 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 13.43 (estimated)
Volatilization from Water:
Henry LC: 2.27E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.402E+030 hours (3.501E+029 days)
Half-Life from Model Lake : 9.166E+031 hours (3.819E+030 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 7.65e-005 2.74 1000
Water 3.62 4.32e+003 1000
Soil 92.8 8.64e+003 1000
Sediment 3.53 3.89e+004 0
Persistence Time: 8.47e+003 hr