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CAS Number: 73138-76-8
SMILES : CCCCCCCCCCCCCC(=O)O
CHEM : Oils, tobacco, nicotine-free
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ 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) = 5.98
Log Kow (Exper. database match) = 6.11
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 335.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00026 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0346 (Modified Grain method)
MP (exp database): 53.9 deg C
BP (exp database): 326.2 deg C
VP (exp database): 1.40E-06 mm Hg (1.87E-004 Pa) at 25 deg C
Subcooled liquid VP: 2.7E-006 mm Hg (25 deg C, exp database VP )
: 0.00036 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4668
log Kow used: 6.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.07 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0548 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 : 1.64E-005 atm-m3/mole (1.66E+000 Pa-m3/mole)
Group Method: 1.86E-005 atm-m3/mole (1.88E+000 Pa-m3/mole)
Exper Database: 4.95E-07 atm-m3/mole (5.02E-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: 1.674E-004 atm-m3/mole (1.696E+001 Pa-m3/mole)
VP: 0.00026 mm Hg (source: MPBPVP)
WS: 0.467 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (exp database)
Log Kaw used: -4.694 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.804
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8199
Biowin2 (Non-Linear Model) : 0.9049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3574 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1729 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8073
Biowin6 (MITI Non-Linear Model): 0.9038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9374
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): 0.00036 Pa (2.7E-006 mm Hg)
Log Koa (Koawin est ): 10.804
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00833
Octanol/air (Koa) model: 0.0156
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.231
Mackay model : 0.4
Octanol/air (Koa) model: 0.556
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8282 E-12 cm3/molecule-sec
Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.316 (Junge-Pankow, Mackay avg)
0.556 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1060 L/kg (MCI method)
Log Koc: 3.025 (MCI method)
Koc : 3430 L/kg (Kow method)
Log Koc: 3.535 (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 v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7049 days (HL = 5.069 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.197 (BCF = 1573)
Log BAF Arnot-Gobas method (upper trophic) = 3.588 (BAF = 3874)
log Kow used: 6.11 (expkow database)
Volatilization from Water:
Henry LC: 4.95E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1789 hours (74.54 days)
Half-Life from Model Lake : 1.964E+004 hours (818.5 days)
Removal In Wastewater Treatment:
Total removal: 92.57 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.80 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.81 15.3 1000
Water 26.1 208 1000
Soil 71.4 416 1000
Sediment 0.63 1.87e+003 0
Persistence Time: 300 hr