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CAS Number: 27147-71-3
SMILES : O=C(O)C(CCCCCCCCCCCCCC)C
CHEM : Hexadecanoic acid, 2-methyl-
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.78E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00104 (Modified Grain method)
Subcooled liquid VP: 6.32E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00842 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02248
log Kow used: 7.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.051261 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.84E-005 atm-m3/mole (3.89E+000 Pa-m3/mole)
Group Method: 8.10E-005 atm-m3/mole (8.21E+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: 1.232E-004 atm-m3/mole (1.248E+001 Pa-m3/mole)
VP: 7.78E-006 mm Hg (source: MPBPVP)
WS: 0.0225 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.38 (KowWin est)
Log Kaw used: -2.804 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7999
Biowin2 (Non-Linear Model) : 0.8396
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2644 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1122 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6812
Biowin6 (MITI Non-Linear Model): 0.7982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7180
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): 0.00843 Pa (6.32E-005 mm Hg)
Log Koa (Koawin est ): 10.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000356
Octanol/air (Koa) model: 0.00375
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0127
Mackay model : 0.0277
Octanol/air (Koa) model: 0.231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7496 E-12 cm3/molecule-sec
Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.186 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0202 (Junge-Pankow, Mackay avg)
0.231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5766 L/kg (MCI method)
Log Koc: 3.761 (MCI method)
Koc : 1.729E+004 L/kg (Kow method)
Log Koc: 4.238 (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) = 1.0653 days (HL = 11.62 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 730.5)
Log BAF Arnot-Gobas method (upper trophic) = 4.733 (BAF = 5.41e+004)
log Kow used: 7.38 (estimated)
Volatilization from Water:
Henry LC: 8.1E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.57 hours
Half-Life from Model Lake : 285.9 hours (11.91 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 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 1.88 12.4 1000
Water 25.7 208 1000
Soil 71.1 416 1000
Sediment 1.31 1.87e+003 0
Persistence Time: 282 hr