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CAS Number: 1472-87-3
SMILES : O=C(OC)CCCCCCCCCCCC(=O)OC
CHEM : Tridecanedioic acid, dimethyl ester
MOL FOR: C15 H28 O4
MOL WT : 272.39
------------------------------ 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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000281 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0375 (Modified Grain method)
MP (exp database): 36 deg C
BP (exp database): 331.9 deg C
Subcooled liquid VP: 0.000353 mm Hg (25 deg C, Mod-Grain method)
: 0.0471 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.342
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9326 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-006 atm-m3/mole (7.19E-001 Pa-m3/mole)
Group Method: 1.44E-006 atm-m3/mole (1.46E-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: 7.505E-005 atm-m3/mole (7.604E+000 Pa-m3/mole)
VP: 0.000281 mm Hg (source: MPBPVP)
WS: 1.34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -3.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.357
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9662
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8776 (weeks )
Biowin4 (Primary Survey Model) : 3.9127 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1337
Biowin6 (MITI Non-Linear Model): 0.9868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3065
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): 0.0471 Pa (0.000353 mm Hg)
Log Koa (Koawin est ): 8.357
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.37E-005
Octanol/air (Koa) model: 5.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0023
Mackay model : 0.00507
Octanol/air (Koa) model: 0.00445
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.8649 E-12 cm3/molecule-sec
Half-Life = 0.771 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00369 (Junge-Pankow, Mackay avg)
0.00445 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 635.1 L/kg (MCI method)
Log Koc: 2.803 (MCI method)
Koc : 2884 L/kg (Kow method)
Log Koc: 3.460 (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 v3.01):
Log BCF from regression-based method = 1.476 (BCF = 29.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5175 days (HL = 0.03037 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.136 (BCF = 13.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.136 (BAF = 13.66)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 1.44E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 672.7 hours (28.03 days)
Half-Life from Model Lake : 7477 hours (311.5 days)
Removal In Wastewater Treatment:
Total removal: 71.20 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.55 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 1.41 18.5 1000
Water 24.4 360 1000
Soil 73.6 720 1000
Sediment 0.584 3.24e+003 0
Persistence Time: 478 hr