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CAS Number: 25231-21-4
SMILES : CCCCCCCCCCCCCCCCCCOCC(C)O
CHEM : 1-octadecoxypropan-2-ol
MOL FOR: C21 H44 O2
MOL WT : 328.58
------------------------------ 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) = 7.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.52E-006 (Modified Grain method)
Subcooled liquid VP: 3.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.6E-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): 0.005229
log Kow used: 7.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0063722 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.86E-006 atm-m3/mole (6.96E-001 Pa-m3/mole)
Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 3.423E-006 atm-m3/mole (3.468E-001 Pa-m3/mole)
VP: 4.14E-008 mm Hg (source: MPBPVP)
WS: 0.00523 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.86 (KowWin est)
Log Kaw used: -3.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.412
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5109
Biowin2 (Non-Linear Model) : 0.1067
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9227 (weeks )
Biowin4 (Primary Survey Model) : 3.7625 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7369
Biowin6 (MITI Non-Linear Model): 0.8330
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5367
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): 4.6E-005 Pa (3.45E-007 mm Hg)
Log Koa (Koawin est ): 11.412
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0652
Octanol/air (Koa) model: 0.0634
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.702
Mackay model : 0.839
Octanol/air (Koa) model: 0.835
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.7942 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.686 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.771 (Junge-Pankow, Mackay avg)
0.835 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.929E+004 L/kg (MCI method)
Log Koc: 4.285 (MCI method)
Koc : 5.897E+004 L/kg (Kow method)
Log Koc: 4.771 (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 v3.00):
Log BCF from regression-based method = 3.106 (BCF = 1277 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7196 days (HL = 5.243 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.121 (BCF = 132.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.638 (BAF = 4346)
log Kow used: 7.86 (estimated)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 174.7 hours (7.279 days)
Half-Life from Model Lake : 2058 hours (85.74 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.401 5.37 1000
Water 22 360 1000
Soil 74.9 720 1000
Sediment 2.73 3.24e+003 0
Persistence Time: 519 hr