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CAS Number: 2398-34-7
SMILES : OC(=O)C(O)CCCCCCCCCCCCCC
CHEM : 3-HYDROXYHEXADECANOIC ACID
MOL FOR: C16 H32 O3
MOL WT : 272.43
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.25E-006 (Modified Grain method)
Subcooled liquid VP: 3.27E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.37E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.799
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3197 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 : 4.51E-006 atm-m3/mole (4.57E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.862E-009 atm-m3/mole (4.926E-004 Pa-m3/mole)
VP: 2.44E-008 mm Hg (source: MPBPVP)
WS: 1.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: -3.734 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.474
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9577
Biowin2 (Non-Linear Model) : 0.9396
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4200 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2388 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8361
Biowin6 (MITI Non-Linear Model): 0.9091
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9303
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): 4.36E-005 Pa (3.27E-007 mm Hg)
Log Koa (Koawin est ): 9.474
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0688
Octanol/air (Koa) model: 0.000731
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.713
Mackay model : 0.846
Octanol/air (Koa) model: 0.0553
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.1965 E-12 cm3/molecule-sec
Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.094 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.78 (Junge-Pankow, Mackay avg)
0.0553 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 277.3 L/kg (MCI method)
Log Koc: 2.443 (MCI method)
Koc : 830.3 L/kg (Kow method)
Log Koc: 2.919 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2482 days (HL = 1.771 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.817 (BCF = 655.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.853 (BAF = 713)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 4.51E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 216 hours (8.998 days)
Half-Life from Model Lake : 2494 hours (103.9 days)
Removal In Wastewater Treatment:
Total removal: 90.66 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.89 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 10.2 1000
Water 25.1 208 1000
Soil 73.6 416 1000
Sediment 0.235 1.87e+003 0
Persistence Time: 319 hr