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CAS Num: 002270-60-2
SMILES : O=C(OC)CC(CCC=C(C)C)C
CHEM : 6-Octenoic acid, 3,7-dimethyl-, methyl ester
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.56
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.413 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-003 atm-m3/mole (1.78E+002 Pa-m3/mole)
Group Method: 5.11E-004 atm-m3/mole (5.18E+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: 1.906E-003 atm-m3/mole (1.931E+002 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 17.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -1.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9321 (weeks )
Biowin4 (Primary Survey Model) : 3.8108 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6130
Biowin6 (MITI Non-Linear Model): 0.7205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5282
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 5.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 4.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 3.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.4099 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.374 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
3.21E-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 : 1290 L/kg (Kow method)
Log Koc: 3.111 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec
Kb Half-Life at pH 8: 1.231 years
Kb Half-Life at pH 7: 12.311 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.352 (BCF = 225 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5588 days (HL = 0.2762 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.031 (BCF = 107.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.031 (BAF = 107.5)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.941 hours
Half-Life from Model Lake : 145.9 hours (6.079 days)
Removal In Wastewater Treatment:
Total removal: 43.51 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 30.81 percent
Total to Air: 12.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.119 0.519 1000
Water 22.2 360 1000
Soil 77.4 720 1000
Sediment 0.281 3.24e+003 0
Persistence Time: 334 hr