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CAS Number: 33889-26-8
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC1CC2CCC1(C2(C)C)C
CHEM : (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (Z)-octadec-9-enoate
MOL FOR: C28 H50 O2
MOL WT : 418.71
------------------------------ 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) = 11.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.38E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.18E-006 (Modified Grain method)
Subcooled liquid VP: 7.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.75E-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): 3.541e-007
log Kow used: 11.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1294e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-002 atm-m3/mole (3.62E+003 Pa-m3/mole)
Group Method: 6.29E-003 atm-m3/mole (6.37E+002 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: 3.703E-002 atm-m3/mole (3.752E+003 Pa-m3/mole)
VP: 2.38E-008 mm Hg (source: MPBPVP)
WS: 3.54E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.50 (KowWin est)
Log Kaw used: 0.164 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.336
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4630
Biowin2 (Non-Linear Model) : 0.3869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2882 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4348 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7354
Biowin6 (MITI Non-Linear Model): 0.5697
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3609
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.75E-005 Pa (7.31E-007 mm Hg)
Log Koa (Koawin est ): 11.336
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0308
Octanol/air (Koa) model: 0.0532
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.526
Mackay model : 0.711
Octanol/air (Koa) model: 0.81
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1994 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 89.7994 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.429 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):
0.619 (Junge-Pankow, Mackay avg)
0.81 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.566E+006 L/kg (MCI method)
Log Koc: 6.817 (MCI method)
Koc : 1.662E+007 L/kg (Kow method)
Log Koc: 7.221 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.251E-002 L/mol-sec
Kb Half-Life at pH 8: 356.436 days
Kb Half-Life at pH 7: 9.759 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.323 (BCF = 21.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0786 days (HL = 119.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.483)
Log BAF Arnot-Gobas method (upper trophic) = 3.186 (BAF = 1535)
log Kow used: 11.50 (estimated)
Volatilization from Water:
Henry LC: 0.00629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.279 hours
Half-Life from Model Lake : 196.4 hours (8.185 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0534 1.26 1000
Water 17.4 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.432 8.1e+003 0
Persistence Time: 1.08e+003 hr