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CAS Num: 000638-53-9
SMILES : O=C(O)CCCCCCCCCCCC
CHEM : Tridecanoic acid
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ 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) = 5.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 322.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00067 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0893 (Modified Grain method)
MP (exp database): 44.5 deg C
BP (exp database): 312.4 deg C
VP (exp database): 1.26E-05 mm Hg (1.68E-003 Pa) at 25 deg C
Subcooled liquid VP: 1.96E-005 mm Hg (25 deg C, exp database VP )
: 0.00262 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.88
log Kow used: 5.49 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 33 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4091 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-005 atm-m3/mole (1.25E+000 Pa-m3/mole)
Group Method: 1.31E-005 atm-m3/mole (1.33E+000 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: 1.005E-004 atm-m3/mole (1.018E+001 Pa-m3/mole)
VP: 0.00067 mm Hg (source: MPBPVP)
WS: 1.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.49 (KowWin est)
Log Kaw used: -3.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8266
Biowin2 (Non-Linear Model) : 0.9207
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3884 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1931 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7996
Biowin6 (MITI Non-Linear Model): 0.9017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9114
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): 0.00261 Pa (1.96E-005 mm Hg)
Log Koa (Koawin est ): 8.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00115
Octanol/air (Koa) model: 0.00015
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0398
Mackay model : 0.0841
Octanol/air (Koa) model: 0.0118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.4152 E-12 cm3/molecule-sec
Half-Life = 0.694 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.326 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.062 (Junge-Pankow, Mackay avg)
0.0118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 581.8 L/kg (MCI method)
Log Koc: 2.765 (MCI method)
Koc : 1557 L/kg (Kow method)
Log Koc: 3.192 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5258 days (HL = 3.356 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.093 (BCF = 1239)
Log BAF Arnot-Gobas method (upper trophic) = 3.161 (BAF = 1447)
log Kow used: 5.49 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 66.93 hours (2.789 days)
Half-Life from Model Lake : 852.9 hours (35.54 days)
Removal In Wastewater Treatment:
Total removal: 88.16 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.37 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.33 16.7 1000
Water 27 208 1000
Soil 70.2 416 1000
Sediment 0.432 1.87e+003 0
Persistence Time: 282 hr