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CAS Number: 1732-10-1
SMILES : O=C(OC)CCCCCCCC(=O)OC
CHEM : Nonanedioic acid, dimethyl ester
MOL FOR: C11 H20 O4
MOL WT : 216.28
------------------------------ 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) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0367 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 130
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 215.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-006 atm-m3/mole (2.32E-001 Pa-m3/mole)
Group Method: 3.62E-007 atm-m3/mole (3.67E-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: 8.034E-005 atm-m3/mole (8.140E+000 Pa-m3/mole)
VP: 0.0367 mm Hg (source: MPBPVP)
WS: 130 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -4.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9929
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0016 (weeks )
Biowin4 (Primary Survey Model) : 3.9936 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1029
Biowin6 (MITI Non-Linear Model): 0.9855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2026
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): 4.73 Pa (0.0355 mm Hg)
Log Koa (Koawin est ): 6.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.34E-007
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.29E-005
Mackay model : 5.07E-005
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2127 E-12 cm3/molecule-sec
Half-Life = 1.302 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.628 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.68E-005 (Junge-Pankow, Mackay avg)
0.000152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 57.58 L/kg (MCI method)
Log Koc: 1.760 (MCI method)
Koc : 237.6 L/kg (Kow method)
Log Koc: 2.376 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec
Kb Half-Life at pH 8: 60.458 days
Kb Half-Life at pH 7: 1.655 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.554 (BCF = 35.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0741 days (HL = 0.008431 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.625 (BCF = 4.219)
Log BAF Arnot-Gobas method (upper trophic) = 0.625 (BAF = 4.219)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 3.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2380 hours (99.17 days)
Half-Life from Model Lake : 2.609E+004 hours (1087 days)
Removal In Wastewater Treatment:
Total removal: 4.68 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.55 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.76 31.2 1000
Water 27.7 360 1000
Soil 70.5 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 487 hr