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CAS Number: 35230-14-9
SMILES : OC(C)C(=O)OCCCCCCCCCCCCCCCCCC
CHEM : octadecyl 2-hydroxypropanoate
MOL FOR: C21 H42 O3
MOL WT : 342.57
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-006 (Modified Grain method)
Subcooled liquid VP: 1.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.006205
log Kow used: 7.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0045768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.49E-003 atm-m3/mole (4.55E+002 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: 8.136E-007 atm-m3/mole (8.244E-002 Pa-m3/mole)
VP: 1.12E-008 mm Hg (source: MPBPVP)
WS: 0.0062 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.67 (KowWin est)
Log Kaw used: -0.736 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.406
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0258
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0407 (weeks )
Biowin4 (Primary Survey Model) : 3.9810 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9881
Biowin6 (MITI Non-Linear Model): 0.9653
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9398
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): 1.77E-005 Pa (1.33E-007 mm Hg)
Log Koa (Koawin est ): 8.406
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.169
Octanol/air (Koa) model: 6.25E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.859
Mackay model : 0.931
Octanol/air (Koa) model: 0.00498
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.7621 E-12 cm3/molecule-sec
Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.796 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.895 (Junge-Pankow, Mackay avg)
0.00498 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.186E+004 L/kg (MCI method)
Log Koc: 4.074 (MCI method)
Koc : 4.904E+004 L/kg (Kow method)
Log Koc: 4.691 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.224E-001 L/mol-sec
Kb Half-Life at pH 8: 18.992 days
Kb Half-Life at pH 7: 189.925 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.197 (BCF = 1574 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1346 days (HL = 0.7335 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.460 (BCF = 28.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.668 (BAF = 46.53)
log Kow used: 7.67 (estimated)
Volatilization from Water:
Henry LC: 0.00449 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.13 hours
Half-Life from Model Lake : 178.4 hours (7.435 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.752 9.59 1000
Water 18 360 1000
Soil 79.3 720 1000
Sediment 1.92 3.24e+003 0
Persistence Time: 523 hr