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CAS Number: 197172-76-2
SMILES : C1CCC2(CC1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)Cc3ccccc3)CC(=O)O)C
CCN=C(N)N
CHEM :
MOL FOR: C28 H40 N8 O7
MOL WT : 600.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1114.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.99E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2E-026 (Modified Grain method)
Subcooled liquid VP: 4.61E-025 mm Hg (25 deg C, Mod-Grain method)
: 6.14E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 397.7
log Kow used: -2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-039 atm-m3/mole (1.61E-034 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: 1.787E-031 atm-m3/mole (1.810E-026 Pa-m3/mole)
VP: 8.99E-029 mm Hg (source: MPBPVP)
WS: 398 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.00 (KowWin est)
Log Kaw used: -37.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5838
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7003 (recalcitrant)
Biowin4 (Primary Survey Model) : 4.1767 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1458
Biowin6 (MITI Non-Linear Model): 0.0036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0293
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): 6.15E-023 Pa (4.61E-025 mm Hg)
Log Koa (Koawin est ): 35.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.88E+016
Octanol/air (Koa) model: 3.78E+022
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 = 126.3666 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.016 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.889E+005 L/kg (MCI method)
Log Koc: 5.461 (MCI method)
Koc : 0.03578 L/kg (Kow method)
Log Koc: -1.446 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0840 days (HL = 8.241e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.00 (estimated)
Volatilization from Water:
Henry LC: 1.59E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.025E+035 hours (3.76E+034 days)
Half-Life from Model Lake : 9.845E+036 hours (4.102E+035 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.06e-014 2.03 1000
Water 1.37 4.32e+003 1000
Soil 63 8.64e+003 1000
Sediment 35.7 3.89e+004 0
Persistence Time: 1.25e+004 hr