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CAS Number: 198133-45-8
SMILES : CCCCCC=CCC=CCCCCCCCCOC(=O)C(C)O
CHEM :
MOL FOR: C21 H38 O3
MOL WT : 338.54
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.45E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.93E-007 (Modified Grain method)
Subcooled liquid VP: 8.18E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01528
log Kow used: 7.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.022136 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-003 atm-m3/mole (3.52E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.172E-007 atm-m3/mole (2.201E-002 Pa-m3/mole)
VP: 7.45E-009 mm Hg (source: MPBPVP)
WS: 0.0153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.24 (KowWin est)
Log Kaw used: -0.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.088
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0277
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0496 (weeks )
Biowin4 (Primary Survey Model) : 3.9868 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8272
Biowin6 (MITI Non-Linear Model): 0.8629
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5418
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): 1.09E-005 Pa (8.18E-008 mm Hg)
Log Koa (Koawin est ): 8.088
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.275
Octanol/air (Koa) model: 3.01E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.909
Mackay model : 0.957
Octanol/air (Koa) model: 0.0024
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.9024 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.1024 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.933 (Junge-Pankow, Mackay avg)
0.0024 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.186E+004 L/kg (MCI method)
Log Koc: 4.074 (MCI method)
Koc : 2.836E+004 L/kg (Kow method)
Log Koc: 4.453 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.224E-001 L/mol-sec
Kb Half-Life at pH 8: 18.992 days
Kb Half-Life at pH 7: 189.925 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.408 (BCF = 2557 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0422 days (HL = 1.102 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.994 (BCF = 98.57)
Log BAF Arnot-Gobas method (upper trophic) = 2.245 (BAF = 175.9)
log Kow used: 7.24 (estimated)
Volatilization from Water:
Henry LC: 0.00347 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.188 hours
Half-Life from Model Lake : 178.1 hours (7.423 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.02 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0982 0.684 1000
Water 18.3 360 1000
Soil 78.1 720 1000
Sediment 3.47 3.24e+003 0
Persistence Time: 435 hr