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CAS Number: 6864-37-5
SMILES : NC(C(CC(C1)CC(CCC(N)C2C)C2)C)C1
CHEM : Cyclohexanamine, 4,4 -methylenebis[2-methyl-
MOL FOR: C15 H30 N2
MOL WT : 238.42
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.95 (Modified Grain method)
VP (Pa, 25 deg C) : 926 (Modified Grain method)
BP (exp database): 96.5 deg C
Subcooled liquid VP: 41.5 mm Hg (25 deg C, Mod-Grain method)
: 5.53E+003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 87.93
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1667.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.00E-009 atm-m3/mole (8.11E-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: 2.480E-002 atm-m3/mole (2.512E+003 Pa-m3/mole)
VP: 6.95 mm Hg (source: MPBPVP)
WS: 87.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -6.485 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9417
Biowin2 (Non-Linear Model) : 0.8633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7212 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5903 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3127
Biowin6 (MITI Non-Linear Model): 0.0216
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5741
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): 5.53E+003 Pa (41.5 mm Hg)
Log Koa (Koawin est ): 10.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.42E-010
Octanol/air (Koa) model: 0.00944
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.96E-008
Mackay model : 4.34E-008
Octanol/air (Koa) model: 0.43
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.9076 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.070 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.15E-008 (Junge-Pankow, Mackay avg)
0.43 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1195 L/kg (MCI method)
Log Koc: 3.078 (MCI method)
Koc : 300.5 L/kg (Kow method)
Log Koc: 2.478 (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 = 2.372 (BCF = 235.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0927 days (HL = 12.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.015 (BCF = 1036)
Log BAF Arnot-Gobas method (upper trophic) = 3.044 (BAF = 1107)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 8E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.13E+005 hours (4709 days)
Half-Life from Model Lake : 1.233E+006 hours (5.137E+004 days)
Removal In Wastewater Treatment:
Total removal: 34.83 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.47 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 0.0363 2.14 1000
Water 14.2 900 1000
Soil 84.8 1.8e+003 1000
Sediment 0.944 8.1e+003 0
Persistence Time: 1.43e+003 hr