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CAS Num: 000141-28-6
SMILES : O=C(OCC)CCCCC(=O)OCC
CHEM : Hexanedioic acid, diethyl ester
MOL FOR: C10 H18 O4
MOL WT : 202.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.74 (Mean VP of Antoine & Grain methods)
MP (exp database): -19.8 deg C
BP (exp database): 245 deg C
VP (exp database): 5.77E-02 mm Hg (7.69E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 403.8
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4230 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 694.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-006 atm-m3/mole (1.74E-001 Pa-m3/mole)
Group Method: 2.34E-007 atm-m3/mole (2.37E-002 Pa-m3/mole)
Exper Database: 3.63E-06 atm-m3/mole (3.68E-001 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: 2.340E-005 atm-m3/mole (2.371E+000 Pa-m3/mole)
VP: 0.0355 mm Hg (source: MPBPVP)
WS: 404 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -3.829 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9996
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0326 (weeks )
Biowin4 (Primary Survey Model) : 4.0139 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0952
Biowin6 (MITI Non-Linear Model): 0.9852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1766
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): 7.69 Pa (0.0577 mm Hg)
Log Koa (Koawin est ): 6.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.9E-007
Octanol/air (Koa) model: 3.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.41E-005
Mackay model : 3.12E-005
Octanol/air (Koa) model: 3.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8617 E-12 cm3/molecule-sec
Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.705 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.26E-005 (Junge-Pankow, Mackay avg)
3.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.59 L/kg (MCI method)
Log Koc: 1.500 (MCI method)
Koc : 127.3 L/kg (Kow method)
Log Koc: 2.105 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.253E-001 L/mol-sec
Kb Half-Life at pH 8: 64.011 days
Kb Half-Life at pH 7: 1.753 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.230 (BCF = 16.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2133 days (HL = 0.00612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.530 (BCF = 3.388)
Log BAF Arnot-Gobas method (upper trophic) = 0.530 (BAF = 3.388)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 3.63E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 230.8 hours (9.618 days)
Half-Life from Model Lake : 2637 hours (109.9 days)
Removal In Wastewater Treatment:
Total removal: 2.97 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.84 37.4 1000
Water 32.5 360 1000
Soil 64.6 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 420 hr