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CAS Number: 544-62-7
SMILES : OC(CO)COCCCCCCCCCCCCCCCCCC
CHEM : 1,2-Propanediol, 3-(octadecyloxy)-
MOL FOR: C21 H44 O3
MOL WT : 344.58
------------------------------ 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) = 7.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.44E-007 (Modified Grain method)
MP (exp database): 70.5 deg C
Subcooled liquid VP: 6.92E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.23E-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): 0.00473
log Kow used: 7.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.16234 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.51E-007 atm-m3/mole (2.54E-002 Pa-m3/mole)
Group Method: 7.05E-011 atm-m3/mole (7.15E-006 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: 2.473E-007 atm-m3/mole (2.506E-002 Pa-m3/mole)
VP: 2.58E-009 mm Hg (source: MPBPVP)
WS: 0.00473 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.20 (KowWin est)
Log Kaw used: -4.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6620
Biowin2 (Non-Linear Model) : 0.2254
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0473 (weeks )
Biowin4 (Primary Survey Model) : 3.8688 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8994
Biowin6 (MITI Non-Linear Model): 0.9282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7750
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): 9.23E-007 Pa (6.92E-009 mm Hg)
Log Koa (Koawin est ): 12.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.25
Octanol/air (Koa) model: 0.379
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.968
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.7087 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.390 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.968 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1770 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 9866 L/kg (Kow method)
Log Koc: 3.994 (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 = 3.429 (BCF = 2685 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1937 days (HL = 1.562 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.176 (BCF = 149.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.564 (BAF = 366.5)
log Kow used: 7.20 (estimated)
Volatilization from Water:
Henry LC: 2.51E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4332 hours (180.5 days)
Half-Life from Model Lake : 4.741E+004 hours (1976 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.353 4.78 1000
Water 22.6 360 1000
Soil 76.3 720 1000
Sediment 0.74 3.24e+003 0
Persistence Time: 515 hr