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CAS Number: 120-87-6
SMILES : OC(CCCCCCCC)C(O)CCCCCCCC(=O)O
CHEM : 9,10-Dihydroxystearic Acid
MOL FOR: C18 H36 O4
MOL WT : 316.49
------------------------------ 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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.36E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.48E-008 (Modified Grain method)
MP (exp database): 90 deg C
Subcooled liquid VP: 2.69E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.59E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7641
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.229 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 : 6.82E-011 atm-m3/mole (6.91E-006 Pa-m3/mole)
Group Method: 2.68E-014 atm-m3/mole (2.72E-009 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: 3.466E-010 atm-m3/mole (3.512E-005 Pa-m3/mole)
VP: 6.36E-010 mm Hg (source: MPBPVP)
WS: 0.764 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -8.555 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.825
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0955
Biowin2 (Non-Linear Model) : 0.9622
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4827 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3047 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8649
Biowin6 (MITI Non-Linear Model): 0.9141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9232
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): 3.59E-007 Pa (2.69E-009 mm Hg)
Log Koa (Koawin est ): 13.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36
Octanol/air (Koa) model: 16.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.4795 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.171 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.06 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 176.9 L/kg (Kow method)
Log Koc: 2.248 (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) = -0.2351 days (HL = 0.582 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.373 (BAF = 236.3)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 6.82E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.527E+007 hours (6.364E+005 days)
Half-Life from Model Lake : 1.666E+008 hours (6.942E+006 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.87 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 0.0912 6.34 1000
Water 21.9 208 1000
Soil 77.9 416 1000
Sediment 0.0906 1.87e+003 0
Persistence Time: 424 hr