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CAS Number: 3323-53-3
SMILES : NCCCCCCN(H)(H)(H)OC(=O)CCCCC(=O)O
CHEM : Hexanedioic acid, compd. with 1,6-hexanediamine (1:1)
MOL FOR: C12 H26 N2 O4
MOL WT : 262.35
------------------------------ 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) = -3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 608.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 322.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-012 (Modified Grain method)
Subcooled liquid VP: 4.31E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.75E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.631e+005
log Kow used: -3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7883.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-023 atm-m3/mole (3.57E-018 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: 2.467E-020 atm-m3/mole (2.499E-015 Pa-m3/mole)
VP: 1.88E-014 mm Hg (source: MPBPVP)
WS: 2.63E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.73 (KowWin est)
Log Kaw used: -20.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8492
Biowin2 (Non-Linear Model) : 0.7381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0085 (weeks )
Biowin4 (Primary Survey Model) : 3.8981 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6310
Biowin6 (MITI Non-Linear Model): 0.5871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0223
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.75E-009 Pa (4.31E-011 mm Hg)
Log Koa (Koawin est ): 17.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 522
Octanol/air (Koa) model: 3.18E+004
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 = 52.5841 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.441 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 : 28.93 L/kg (MCI method)
Log Koc: 1.461 (MCI method)
Koc : 0.006602 L/kg (Kow method)
Log Koc: -2.180 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.546E+000 L/mol-sec
Kb Half-Life at pH 8: 3.151 days
Kb Half-Life at pH 7: 31.505 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.3272 days (HL = 0.004708 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.73 (estimated)
Volatilization from Water:
Henry LC: 3.52E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.694E+019 hours (1.123E+018 days)
Half-Life from Model Lake : 2.939E+020 hours (1.225E+019 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 3.76e-011 4.88 1000
Water 24.6 360 1000
Soil 75.3 720 1000
Sediment 0.0746 3.24e+003 0
Persistence Time: 692 hr