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CAS Number: 173740-48-2
SMILES : CC1=C(C(=O)NC1Cc2c(c(c(n2)C3C(C(=O)c4c3nc(c4C)Cc5c(c(c(n5)C(=O))C)CCO
)C(=O)O)CCC(=O)O)C)C=C
CHEM :
MOL FOR: C34 H38 N4 O8
MOL WT : 630.70
------------------------------ 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 958.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.82E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 6.43E-027 (Modified Grain method)
Subcooled liquid VP: 2.47E-025 mm Hg (25 deg C, Mod-Grain method)
: 3.29E-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): 0.09877
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3669 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)-acid
Acrylamides-acid
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.33E-040 atm-m3/mole (6.41E-035 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: 4.050E-028 atm-m3/mole (4.103E-023 Pa-m3/mole)
VP: 4.82E-029 mm Hg (source: MPBPVP)
WS: 0.0988 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -37.587 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 41.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6904
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0414 (months )
Biowin4 (Primary Survey Model) : 3.6700 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0496
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3479
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): 3.29E-023 Pa (2.47E-025 mm Hg)
Log Koa (Koawin est ): 41.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E+016
Octanol/air (Koa) model: 3.14E+028
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 = 311.8276 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.697 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Reaction With Nitrate Radicals May Be Important!
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 : 1.163E+005 L/kg (MCI method)
Log Koc: 5.065 (MCI method)
Koc : 42.86 L/kg (Kow method)
Log Koc: 1.632 (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) = -1.2841 days (HL = 0.05199 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 6.33E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.323E+036 hours (9.679E+034 days)
Half-Life from Model Lake : 2.534E+037 hours (1.056E+036 days)
Removal In Wastewater Treatment:
Total removal: 13.49 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 2.34e-014 0.407 1000
Water 4.22 1.44e+003 1000
Soil 62.4 2.88e+003 1000
Sediment 33.4 1.3e+004 0
Persistence Time: 4.22e+003 hr