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CAS Number: 68171-38-0
SMILES : CC(CCCCCCCCCCCCCCC(=O)OCC(C)O)C
CHEM : Isooctadecanoic acid, monoester with 1,2-propanediol
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) = 7.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-006 (Modified Grain method)
Subcooled liquid VP: 2.13E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.84E-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): 0.00717
log Kow used: 7.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0076702 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)
Group Method: 1.28E-006 atm-m3/mole (1.30E-001 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: 1.440E-006 atm-m3/mole (1.459E-001 Pa-m3/mole)
VP: 2.29E-008 mm Hg (source: MPBPVP)
WS: 0.00717 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.60 (KowWin est)
Log Kaw used: -4.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9174
Biowin2 (Non-Linear Model) : 0.9658
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7423 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8390
Biowin6 (MITI Non-Linear Model): 0.9159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9601
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.84E-005 Pa (2.13E-007 mm Hg)
Log Koa (Koawin est ): 11.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.106
Octanol/air (Koa) model: 0.228
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.792
Mackay model : 0.894
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9436 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.843 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9776 L/kg (MCI method)
Log Koc: 3.990 (MCI method)
Koc : 4.486E+004 L/kg (Kow method)
Log Koc: 4.652 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.233 (BCF = 1710 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1858 days (HL = 0.6519 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.475 (BCF = 29.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.636 (BAF = 43.24)
log Kow used: 7.60 (estimated)
Volatilization from Water:
Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 848.5 hours (35.35 days)
Half-Life from Model Lake : 9411 hours (392.1 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.221 8.04 1000
Water 15.2 900 1000
Soil 81.7 1.8e+003 1000
Sediment 2.91 8.1e+003 0
Persistence Time: 1.25e+003 hr