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CAS Number: 35474-99-8
SMILES : O=C(OCC(O)CO)CCCC=CCC=CCC=CCC=CCCCCC
CHEM :
MOL FOR: C23 H38 O4
MOL WT : 378.56
------------------------------ 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) = 6.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 4.51E-010 (Modified Grain method)
Subcooled liquid VP: 1.68E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.24E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007305
log Kow used: 6.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24816 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-008 atm-m3/mole (4.11E-003 Pa-m3/mole)
Group Method: 1.17E-013 atm-m3/mole (1.19E-008 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: 2.305E-010 atm-m3/mole (2.335E-005 Pa-m3/mole)
VP: 3.38E-012 mm Hg (source: MPBPVP)
WS: 0.0073 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.74 (KowWin est)
Log Kaw used: -5.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1674
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1211 (weeks )
Biowin4 (Primary Survey Model) : 4.0585 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8442
Biowin6 (MITI Non-Linear Model): 0.7947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4340
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): 2.24E-008 Pa (1.68E-010 mm Hg)
Log Koa (Koawin est ): 12.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 134
Octanol/air (Koa) model: 0.813
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 253.0226 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 283.4226 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.172 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.344 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)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3541 L/kg (MCI method)
Log Koc: 3.549 (MCI method)
Koc : 5817 L/kg (Kow method)
Log Koc: 3.765 (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 = 2.739 (BCF = 547.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1514 days (HL = 0.7056 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.141 (BCF = 138.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.194 (BAF = 156.3)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 4.06E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.806E+004 hours (1169 days)
Half-Life from Model Lake : 3.063E+005 hours (1.276E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.69 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.91 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 0.0346 0.348 1000
Water 24 360 1000
Soil 73.9 720 1000
Sediment 2.09 3.24e+003 0
Persistence Time: 473 hr