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CAS Number: 187393-00-6
SMILES : O=C4C=C(OCC(CC)CCCC)C=CC4=C2N=C(c1ccc(OC)cc1)NC(N2)=C3C=CC(OCC(CC)CCC
C)=CC3(=O)
CHEM :
MOL FOR: C38 H49 N3 O5
MOL WT : 627.83
------------------------------ 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) = 8.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 822.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.06E-018 (Modified Grain method)
Subcooled liquid VP: 7.93E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.476e-005
log Kow used: 8.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0025264 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.77E-015 atm-m3/mole (4.84E-010 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: 8.675E-016 atm-m3/mole (8.790E-011 Pa-m3/mole)
VP: 1.55E-020 mm Hg (source: MPBPVP)
WS: 1.48E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.03 (KowWin est)
Log Kaw used: -12.710 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2702
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3124 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2238
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0349
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): 1.06E-014 Pa (7.93E-017 mm Hg)
Log Koa (Koawin est ): 20.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84E+008
Octanol/air (Koa) model: 1.35E+008
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 = 344.8227 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.334 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.910000 E-17 cm3/molecule-sec
Half-Life = 0.194 Days (at 7E11 mol/cm3)
Half-Life = 4.654 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 : 5.433E+006 L/kg (MCI method)
Log Koc: 6.735 (MCI method)
Koc : 3.512E+005 L/kg (Kow method)
Log Koc: 5.545 (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 = 3.025 (BCF = 1059 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6344 days (HL = 43.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.800 (BCF = 630.4)
Log BAF Arnot-Gobas method (upper trophic) = 5.720 (BAF = 5.242e+005)
log Kow used: 8.03 (estimated)
Volatilization from Water:
Henry LC: 4.77E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.076E+011 hours (1.281E+010 days)
Half-Life from Model Lake : 3.355E+012 hours (1.398E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0107 0.642 1000
Water 2.91 900 1000
Soil 31.9 1.8e+003 1000
Sediment 65.2 8.1e+003 0
Persistence Time: 2.78e+003 hr