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CAS Number: 1323-38-2
SMILES : O=C(OCC(O)CO)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenoic acid, 12-hydroxy-, [R-(Z)]-, monoester with 1,2,3-prop
anetriol
MOL FOR: C21 H40 O5
MOL WT : 372.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-010 (Modified Grain method)
Subcooled liquid VP: 6.17E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.23E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3178
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.891 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-009 atm-m3/mole (1.25E-004 Pa-m3/mole)
Group Method: 6.14E-017 atm-m3/mole (6.23E-012 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: 1.604E-012 atm-m3/mole (1.625E-007 Pa-m3/mole)
VP: 1.04E-012 mm Hg (source: MPBPVP)
WS: 0.318 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -7.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3290
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2943 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1966 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0836
Biowin6 (MITI Non-Linear Model): 0.9720
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9200
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): 8.23E-009 Pa (6.17E-011 mm Hg)
Log Koa (Koawin est ): 12.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 365
Octanol/air (Koa) model: 0.351
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.9115 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 107.5115 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.285 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.194 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1711 L/kg (MCI method)
Log Koc: 3.233 (MCI method)
Koc : 530.7 L/kg (Kow method)
Log Koc: 2.725 (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 v3.01):
Log BCF from regression-based method = 1.501 (BCF = 31.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4858 days (HL = 0.03268 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.165 (BCF = 14.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.165 (BAF = 14.61)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 1.24E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.114E+005 hours (3.797E+004 days)
Half-Life from Model Lake : 9.942E+006 hours (4.143E+005 days)
Removal In Wastewater Treatment:
Total removal: 72.78 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.13 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 0.181 1.16 1000
Water 26.8 208 1000
Soil 72 416 1000
Sediment 1.01 1.87e+003 0
Persistence Time: 289 hr