SMILES : O=C(OCC)CCCCCCCCC(=O)OCC
CHEM : Decanedioic acid, diethyl ester
CAS NUM: 000110-40-7
MOL FOR: C14 H26 O4
MOL WT : 258.36
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 293.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0015 (Modified Grain method)
MP (exp database): 5 deg C
BP (exp database): 305 deg C
VP (exp database): 5.08E-04 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.231
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 80 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3126 mg/L
Wat Sol (Exper. database match) = 80.00
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.35E-006 atm-m3/mole
Group Method: 9.30E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.205E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -3.660 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9729
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9086 (weeks )
Biowin4 (Primary Survey Model) : 3.9329 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1260
Biowin6 (MITI Non-Linear Model): 0.9865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2805
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): 0.0677 Pa (0.000508 mm Hg)
Log Koa (Koawin est ): 7.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-005
Octanol/air (Koa) model: 2.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0016
Mackay model : 0.00353
Octanol/air (Koa) model: 0.00192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5139 E-12 cm3/molecule-sec
Half-Life = 0.855 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 429.1
Log Koc: 2.633
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.697E-002 L/mol-sec
Kb Half-Life at pH 8: 140.816 days
Kb Half-Life at pH 7: 3.855 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.637 (BCF = 43.34)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1523 hours (63.44 days)
Half-Life from Model Lake : 1.119E+004 hours (466.3 days)
Removal In Wastewater Treatment:
Total removal: 46.91 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.43 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.38 20.5 1000
Water 22 360 1000
Soil 70.9 720 1000
Sediment 5.77 3.24e+003 0
Persistence Time: 515 hr