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CAS Num: 068892-05-7
SMILES : O=C(OCC=C(CCC=C(C)C)C)CCCCCCCCC=C
CHEM : 10-Undecenoic acid, 3,7-dimethyl-2,6-octadienyl ester
MOL FOR: C21 H36 O2
MOL WT : 320.52
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 372.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00207 (Modified Grain method)
Subcooled liquid VP: 3.91E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00522 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0003079
log Kow used: 8.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0014385 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-002 atm-m3/mole (2.34E+003 Pa-m3/mole)
Group Method: 2.56E-003 atm-m3/mole (2.60E+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: 2.123E-002 atm-m3/mole (2.151E+003 Pa-m3/mole)
VP: 1.55E-005 mm Hg (source: MPBPVP)
WS: 0.000308 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.76 (KowWin est)
Log Kaw used: -0.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7691
Biowin2 (Non-Linear Model) : 0.9267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6311 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6143 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6781
Biowin6 (MITI Non-Linear Model): 0.6557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6875
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): 0.00521 Pa (3.91E-005 mm Hg)
Log Koa (Koawin est ): 8.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000575
Octanol/air (Koa) model: 0.00015
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0204
Mackay model : 0.044
Octanol/air (Koa) model: 0.0118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.2833 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.599 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.925 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0322 (Junge-Pankow, Mackay avg)
0.0118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.167E+005 L/kg (MCI method)
Log Koc: 5.067 (MCI method)
Koc : 5.069E+005 L/kg (Kow method)
Log Koc: 5.705 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.171E-002 L/mol-sec
Kb Half-Life at pH 8: 98.171 days
Kb Half-Life at pH 7: 2.688 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.666 (BCF = 463.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0681 days (HL = 11.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.599 (BCF = 39.75)
Log BAF Arnot-Gobas method (upper trophic) = 3.857 (BAF = 7202)
log Kow used: 8.76 (estimated)
Volatilization from Water:
Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.236 hours
Half-Life from Model Lake : 174.5 hours (7.271 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0117 0.25 1000
Water 16.6 900 1000
Soil 79.6 1.8e+003 1000
Sediment 3.85 8.1e+003 0
Persistence Time: 1.08e+003 hr