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CAS Number: 1761-71-3
SMILES : NC(CCC(C1)CC(CCC(N)C2)C2)C1
CHEM : Cyclohexanamine, 4,4'-methylenebis-
MOL FOR: C13 H26 N2
MOL WT : 210.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00031 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0413 (Modified Grain method)
MP (exp database): 61 deg C
BP (exp database): 320 deg C
Subcooled liquid VP: 0.000671 mm Hg (25 deg C, Mod-Grain method)
: 0.0894 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 641.6
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16055 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.54E-009 atm-m3/mole (4.60E-004 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: 1.337E-007 atm-m3/mole (1.355E-002 Pa-m3/mole)
VP: 0.00031 mm Hg (source: MPBPVP)
WS: 642 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -6.731 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.991
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9551
Biowin2 (Non-Linear Model) : 0.9039
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7832 (weeks )
Biowin4 (Primary Survey Model) : 3.6308 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4099
Biowin6 (MITI Non-Linear Model): 0.0901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4143
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): 0.0895 Pa (0.000671 mm Hg)
Log Koa (Koawin est ): 9.991
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35E-005
Octanol/air (Koa) model: 0.0024
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00121
Mackay model : 0.00268
Octanol/air (Koa) model: 0.161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.5291 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.101 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00194 (Junge-Pankow, Mackay avg)
0.161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 103.1 L/kg (Kow method)
Log Koc: 2.013 (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 = 1.821 (BCF = 66.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5850 days (HL = 3.846 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.243 (BAF = 174.9)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 4.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.87E+005 hours (7794 days)
Half-Life from Model Lake : 2.041E+006 hours (8.503E+004 days)
Removal In Wastewater Treatment:
Total removal: 8.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.47 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 0.0586 2.2 1000
Water 19.1 360 1000
Soil 80.5 720 1000
Sediment 0.341 3.24e+003 0
Persistence Time: 656 hr