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CAS Number: 2349-14-6
SMILES : O=C(OC)C=C(C)CCC=C(C)C
CHEM : 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, METHYL ESTER
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0743 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.91 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.24
log Kow used: 3.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 185.41 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.72E-004 atm-m3/mole (9.85E+001 Pa-m3/mole)
Group Method: 1.04E-004 atm-m3/mole (1.06E+001 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: 8.389E-004 atm-m3/mole (8.500E+001 Pa-m3/mole)
VP: 0.0743 mm Hg (source: MPBPVP)
WS: 21.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.98 (KowWin est)
Log Kaw used: -1.401 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.381
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8350
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9366 (weeks )
Biowin4 (Primary Survey Model) : 3.8137 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6265
Biowin6 (MITI Non-Linear Model): 0.6690
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5946
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): 9.36 Pa (0.0702 mm Hg)
Log Koa (Koawin est ): 5.381
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 5.9E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.56E-005
Octanol/air (Koa) model: 4.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.2382 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.067 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.86E-005 (Junge-Pankow, Mackay avg)
4.72E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 288.9 L/kg (MCI method)
Log Koc: 2.461 (MCI method)
Koc : 1151 L/kg (Kow method)
Log Koc: 3.061 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec
Kb Half-Life at pH 8: 3.326 years
Kb Half-Life at pH 7: 33.258 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.296 (BCF = 197.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3140 days (HL = 0.4853 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 171.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.233 (BAF = 171.1)
log Kow used: 3.98 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.978 hours
Half-Life from Model Lake : 211.1 hours (8.798 days)
Removal In Wastewater Treatment:
Total removal: 32.16 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 28.28 percent
Total to Air: 3.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0646 0.435 1000
Water 22.9 360 1000
Soil 76.7 720 1000
Sediment 0.29 3.24e+003 0
Persistence Time: 409 hr