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CAS Number: 71878-19-8
SMILES : CC1(CC(N(c3ncnc(n3)NC(CC(C)(C)C)(C)C)CCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N
1)(C)C)C
CHEM : CHIMASSORB 944
MOL FOR: C35 H68 N8
MOL WT : 600.99
------------------------------ 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) = 9.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 638.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 277.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.2E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.93E-011 (Modified Grain method)
MP (exp database): 138 deg C
Subcooled liquid VP: 7.15E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.53E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.547e-005
log Kow used: 9.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0097833 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-016 atm-m3/mole (1.90E-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: 1.614E-008 atm-m3/mole (1.636E-003 Pa-m3/mole)
VP: 5.2E-013 mm Hg (source: MPBPVP)
WS: 2.55E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.14 (KowWin est)
Log Kaw used: -14.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.257
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6101
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0361 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.7360 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2327
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.4174
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): 9.53E-010 Pa (7.15E-012 mm Hg)
Log Koa (Koawin est ): 23.257
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.15E+003
Octanol/air (Koa) model: 4.44E+010
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 = 280.2542 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.479 Min
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 : 4.019E+007 L/kg (MCI method)
Log Koc: 7.604 (MCI method)
Koc : 4.145E+005 L/kg (Kow method)
Log Koc: 5.617 (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 = 1.964 (BCF = 92.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1073 days (HL = 128 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.561 (BAF = 3.641e+005)
log Kow used: 9.14 (estimated)
Volatilization from Water:
Henry LC: 1.87E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.675E+012 hours (3.198E+011 days)
Half-Life from Model Lake : 8.373E+013 hours (3.489E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 1.04e-006 0.916 1000
Water 1.02 4.32e+003 1000
Soil 58.3 8.64e+003 1000
Sediment 40.7 3.89e+004 0
Persistence Time: 1.35e+004 hr