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CAS Num: 001119-40-0
SMILES : O=C(OC)CCCC(=O)OC
CHEM : Pentanedioic acid, dimethyl ester
MOL FOR: C7 H12 O4
MOL WT : 160.17
------------------------------ 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) = 0.90
Log Kow (Exper. database match) = 0.62
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -83.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -42.5 deg C
BP (exp database): 214 deg C
VP (exp database): 1.80E-01 mm Hg (2.40E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.019e+004
log Kow used: 0.62 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.9e+004 mg/L (25 deg C)
Exper. Ref: CHEM EVAL RES INST JAPAN (2002)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22475 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.36E-007 atm-m3/mole (7.45E-002 Pa-m3/mole)
Group Method: 9.09E-008 atm-m3/mole (9.21E-003 Pa-m3/mole)
Exper Database: 6.43E-07 atm-m3/mole (6.52E-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: 1.858E-006 atm-m3/mole (1.883E-001 Pa-m3/mole)
VP: 0.178 mm Hg (source: MPBPVP)
WS: 2.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.62 (exp database)
Log Kaw used: -4.580 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0197
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1256 (weeks )
Biowin4 (Primary Survey Model) : 4.0746 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0722
Biowin6 (MITI Non-Linear Model): 0.9840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0986
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): 24 Pa (0.18 mm Hg)
Log Koa (Koawin est ): 5.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-007
Octanol/air (Koa) model: 3.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-006
Mackay model : 1E-005
Octanol/air (Koa) model: 3.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.5605 E-12 cm3/molecule-sec
Half-Life = 4.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 50.127 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.26E-006 (Junge-Pankow, Mackay avg)
3.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 13.7 L/kg (Kow method)
Log Koc: 1.137 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7155 days (HL = 0.001925 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.013 (BCF = 0.9713)
Log BAF Arnot-Gobas method (upper trophic) = -0.013 (BAF = 0.9713)
log Kow used: 0.62 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1154 hours (48.07 days)
Half-Life from Model Lake : 1.269E+004 hours (528.8 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.52 77.8 1000
Water 36.8 360 1000
Soil 59.6 720 1000
Sediment 0.0828 3.24e+003 0
Persistence Time: 432 hr