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CAS Number: 693-23-2
SMILES : O=C(O)CCCCCCCCCCC(=O)O
CHEM : Dodecanedioic acid
MOL FOR: C12 H22 O4
MOL WT : 230.31
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 383.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000264 (Modified Grain method)
MP (exp database): 128 deg C
Subcooled liquid VP: 2.11E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00282 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 146.4
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.958 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 : 5.22E-011 atm-m3/mole (5.29E-006 Pa-m3/mole)
Group Method: 6.43E-012 atm-m3/mole (6.52E-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: 4.098E-009 atm-m3/mole (4.153E-004 Pa-m3/mole)
VP: 1.98E-006 mm Hg (source: MPBPVP)
WS: 146 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -8.671 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7833
Biowin2 (Non-Linear Model) : 0.7359
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2866 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8835
Biowin6 (MITI Non-Linear Model): 0.9199
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4695
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): 0.00281 Pa (2.11E-005 mm Hg)
Log Koa (Koawin est ): 11.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00107
Octanol/air (Koa) model: 0.17
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0371
Mackay model : 0.0786
Octanol/air (Koa) model: 0.932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0676 E-12 cm3/molecule-sec
Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.124 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0578 (Junge-Pankow, Mackay avg)
0.932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 891.9 L/kg (MCI method)
Log Koc: 2.950 (MCI method)
Koc : 81.12 L/kg (Kow method)
Log Koc: 1.909 (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) = -0.1495 days (HL = 0.7087 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.012 (BCF = 102.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.012 (BAF = 102.9)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 6.43E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.382E+008 hours (5.758E+006 days)
Half-Life from Model Lake : 1.507E+009 hours (6.281E+007 days)
Removal In Wastewater Treatment:
Total removal: 7.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.29 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 0.000194 18.2 1000
Water 18.4 208 1000
Soil 81.2 416 1000
Sediment 0.412 1.87e+003 0
Persistence Time: 465 hr