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CAS Number: 1961-72-4
SMILES : OC(=O)C(O)CCCCCCCCCCCC
CHEM : 3-HYDROXYTETRADECANOIC ACID
MOL FOR: C14 H28 O3
MOL WT : 244.38
------------------------------ 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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.94E-005 (Modified Grain method)
Subcooled liquid VP: 1.55E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000206 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.82
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.951 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 : 2.56E-006 atm-m3/mole (2.59E-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: 2.616E-009 atm-m3/mole (2.651E-004 Pa-m3/mole)
VP: 1.45E-007 mm Hg (source: MPBPVP)
WS: 17.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -3.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9711
Biowin2 (Non-Linear Model) : 0.9586
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4820 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2792 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8207
Biowin6 (MITI Non-Linear Model): 0.9050
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8784
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): 0.000207 Pa (1.55E-006 mm Hg)
Log Koa (Koawin est ): 8.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0145
Octanol/air (Koa) model: 0.000132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.344
Mackay model : 0.537
Octanol/air (Koa) model: 0.0104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3704 E-12 cm3/molecule-sec
Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.738 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.441 (Junge-Pankow, Mackay avg)
0.0104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 83.49 L/kg (MCI method)
Log Koc: 1.922 (MCI method)
Koc : 235.3 L/kg (Kow method)
Log Koc: 2.372 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0301 days (HL = 0.933 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.564 (BCF = 366.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.565 (BAF = 367.2)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 2.56E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 359.1 hours (14.96 days)
Half-Life from Model Lake : 4049 hours (168.7 days)
Removal In Wastewater Treatment:
Total removal: 68.25 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.60 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 11.5 1000
Water 28 208 1000
Soil 70.5 416 1000
Sediment 0.127 1.87e+003 0
Persistence Time: 297 hr