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CAS Number: 111-20-6
SMILES : O=C(O)CCCCCCCCC(=O)O
CHEM : Decanedioic acid
MOL FOR: C10 H18 O4
MOL WT : 202.25
------------------------------ 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000885 (Modified Grain method)
MP (exp database): 130.8 deg C
BP (exp database): 294.5 @ 100 mm Hg deg C
VP (exp database): 5.55E-08 mm Hg (7.40E-006 Pa) at 25 deg C
Subcooled liquid VP: 6.18E-007 mm Hg (25 deg C, exp database VP )
: 8.23E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1420
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 416.13 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 : 2.96E-011 atm-m3/mole (3.00E-006 Pa-m3/mole)
Group Method: 3.22E-012 atm-m3/mole (3.27E-007 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: 1.244E-009 atm-m3/mole (1.261E-004 Pa-m3/mole)
VP: 6.64E-006 mm Hg (source: MPBPVP)
WS: 1.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -8.917 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7966
Biowin2 (Non-Linear Model) : 0.8058
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4814 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3271 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8681
Biowin6 (MITI Non-Linear Model): 0.9162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4175
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): 8.24E-005 Pa (6.18E-007 mm Hg)
Log Koa (Koawin est ): 11.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0364
Octanol/air (Koa) model: 0.0314
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.568
Mackay model : 0.744
Octanol/air (Koa) model: 0.715
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2415 E-12 cm3/molecule-sec
Half-Life = 0.951 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.418 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.656 (Junge-Pankow, Mackay avg)
0.715 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 268.5 L/kg (MCI method)
Log Koc: 2.429 (MCI method)
Koc : 23.29 L/kg (Kow method)
Log Koc: 1.367 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4278 days (HL = 0.3734 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.179 (BCF = 15.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.179 (BAF = 15.11)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 3.22E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.586E+008 hours (1.077E+007 days)
Half-Life from Model Lake : 2.821E+009 hours (1.175E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 9.66e-005 22.8 1000
Water 19.1 208 1000
Soil 80.8 416 1000
Sediment 0.18 1.87e+003 0
Persistence Time: 461 hr