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CAS Num: 006938-94-9
SMILES : O=C(OC(C)C)CCCCC(=O)OC(C)C
CHEM : Hexanedioic acid, bis(1-methylethyl) ester
MOL FOR: C12 H22 O4
MOL WT : 230.31
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 240.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0446 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.95 (Mean VP of Antoine & Grain methods)
MP (exp database): -1.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 55.61
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 187.42 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-006 atm-m3/mole (3.07E-001 Pa-m3/mole)
Group Method: 1.28E-006 atm-m3/mole (1.30E-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: 2.430E-004 atm-m3/mole (2.463E+001 Pa-m3/mole)
VP: 0.0446 mm Hg (source: MPBPVP)
WS: 55.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9863
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9706 (weeks )
Biowin4 (Primary Survey Model) : 3.9734 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8124
Biowin6 (MITI Non-Linear Model): 0.9142
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6338
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): 5.71 Pa (0.0428 mm Hg)
Log Koa (Koawin est ): 7.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E-007
Octanol/air (Koa) model: 3.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-005
Mackay model : 4.21E-005
Octanol/air (Koa) model: 0.000251
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4155 E-12 cm3/molecule-sec
Half-Life = 1.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.323 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.05E-005 (Junge-Pankow, Mackay avg)
0.000251 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.23 L/kg (MCI method)
Log Koc: 1.871 (MCI method)
Koc : 366.4 L/kg (Kow method)
Log Koc: 2.564 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.420E-002 L/mol-sec
Kb Half-Life at pH 8: 85.163 days
Kb Half-Life at pH 7: 2.332 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.781 (BCF = 60.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9692 days (HL = 0.01074 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.299)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.299)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 695.7 hours (28.99 days)
Half-Life from Model Lake : 7717 hours (321.5 days)
Removal In Wastewater Treatment:
Total removal: 7.86 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.65 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.86 24.6 1000
Water 28.3 360 1000
Soil 69.7 720 1000
Sediment 0.137 3.24e+003 0
Persistence Time: 453 hr