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CAS Number: 106-79-6
SMILES : O=C(OC)CCCCCCCCC(=O)OC
CHEM : Decanedioic acid, dimethyl ester
MOL FOR: C12 H22 O4
MOL WT : 230.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0111 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48 (Modified Grain method)
MP (exp database): 38 deg C
Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method)
: 1.94 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 41.65
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 120 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.731 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: 5.11E-007 atm-m3/mole (5.18E-002 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: 8.076E-005 atm-m3/mole (8.183E+000 Pa-m3/mole)
VP: 0.0111 mm Hg (source: MPBPVP)
WS: 41.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -3.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.257
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) : 1.1106
Biowin6 (MITI Non-Linear Model): 0.9859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2286
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): 1.93 Pa (0.0145 mm Hg)
Log Koa (Koawin est ): 7.257
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-006
Octanol/air (Koa) model: 4.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-005
Mackay model : 0.000124
Octanol/air (Koa) model: 0.000355
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6258 E-12 cm3/molecule-sec
Half-Life = 1.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.334 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.01E-005 (Junge-Pankow, Mackay avg)
0.000355 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 104.9 L/kg (MCI method)
Log Koc: 2.021 (MCI method)
Koc : 443.5 L/kg (Kow method)
Log Koc: 2.647 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.032E-002 L/mol-sec
Kb Half-Life at pH 8: 133.000 days
Kb Half-Life at pH 7: 3.641 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.878 (BCF = 75.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9350 days (HL = 0.01162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.439)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.439)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1740 hours (72.51 days)
Half-Life from Model Lake : 1.911E+004 hours (796.4 days)
Removal In Wastewater Treatment:
Total removal: 10.07 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 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 1.68 26.7 1000
Water 26.2 360 1000
Soil 71.9 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 484 hr