This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 505-54-4
SMILES : O=C(O)CCCCCCCCCCCCCCC(=O)O
CHEM : Hexadecanedioic acid
MOL FOR: C16 H30 O4
MOL WT : 286.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.54E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.05E-006 (Modified Grain method)
Subcooled liquid VP: 1.56E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000208 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.494
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35336 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-010 atm-m3/mole (1.64E-005 Pa-m3/mole)
Group Method: 2.56E-011 atm-m3/mole (2.60E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.145E-008 atm-m3/mole (1.160E-003 Pa-m3/mole)
VP: 4.54E-008 mm Hg (source: MPBPVP)
WS: 1.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -8.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7566
Biowin2 (Non-Linear Model) : 0.5567
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2056 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9142
Biowin6 (MITI Non-Linear Model): 0.9269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5735
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): 0.000208 Pa (1.56E-006 mm Hg)
Log Koa (Koawin est ): 13.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0144
Octanol/air (Koa) model: 5.12
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.343
Mackay model : 0.536
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7198 E-12 cm3/molecule-sec
Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.509 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.439 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9838 L/kg (MCI method)
Log Koc: 3.993 (MCI method)
Koc : 997.3 L/kg (Kow method)
Log Koc: 2.999 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4071 days (HL = 2.553 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.982 (BCF = 958.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.001 (BAF = 1002)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 2.56E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.871E+007 hours (1.613E+006 days)
Half-Life from Model Lake : 4.222E+008 hours (1.759E+007 days)
Removal In Wastewater Treatment:
Total removal: 81.68 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.97 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 0.00122 13 1000
Water 17.4 208 1000
Soil 79.4 416 1000
Sediment 3.2 1.87e+003 0
Persistence Time: 479 hr