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CAS Number: 1852-04-6
SMILES : O=C(O)CCCCCCCCCC(=O)O
CHEM : Undecanedioic acid
MOL FOR: C11 H20 O4
MOL WT : 216.28
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.15E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00042 (Modified Grain method)
Subcooled liquid VP: 4.02E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00536 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 457
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5100 mg/L (21 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.22 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-011 atm-m3/mole (3.98E-006 Pa-m3/mole)
Group Method: 4.55E-012 atm-m3/mole (4.62E-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: 1.962E-009 atm-m3/mole (1.988E-004 Pa-m3/mole)
VP: 3.15E-006 mm Hg (source: MPBPVP)
WS: 457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -8.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.474
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7900
Biowin2 (Non-Linear Model) : 0.7727
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3068 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8758
Biowin6 (MITI Non-Linear Model): 0.9181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4435
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): 0.00536 Pa (4.02E-005 mm Hg)
Log Koa (Koawin est ): 11.474
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00056
Octanol/air (Koa) model: 0.0731
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0198
Mackay model : 0.0429
Octanol/air (Koa) model: 0.854
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6546 E-12 cm3/molecule-sec
Half-Life = 0.845 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.143 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0313 (Junge-Pankow, Mackay avg)
0.854 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 489.4 L/kg (MCI method)
Log Koc: 2.690 (MCI method)
Koc : 43.46 L/kg (Kow method)
Log Koc: 1.638 (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) = -0.2887 days (HL = 0.5144 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 41.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 41.06)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 4.55E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.892E+008 hours (7.885E+006 days)
Half-Life from Model Lake : 2.064E+009 hours (8.602E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 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 0.000137 20.3 1000
Water 18.6 208 1000
Soil 81.1 416 1000
Sediment 0.267 1.87e+003 0
Persistence Time: 463 hr