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CAS Number: 38370-68-2
SMILES : CCCCOC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM :
MOL FOR: C22 H38 O2
MOL WT : 334.55
------------------------------ 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) = 9.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000254 (Modified Grain method)
Subcooled liquid VP: 1.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00151 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001408
log Kow used: 9.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00034516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-002 atm-m3/mole (2.63E+003 Pa-m3/mole)
Group Method: 1.44E-003 atm-m3/mole (1.46E+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: 5.940E-003 atm-m3/mole (6.019E+002 Pa-m3/mole)
VP: 1.9E-006 mm Hg (source: MPBPVP)
WS: 0.000141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.06 (KowWin est)
Log Kaw used: 0.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9793
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1968 (weeks )
Biowin4 (Primary Survey Model) : 4.1322 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7410
Biowin6 (MITI Non-Linear Model): 0.7516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1101
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): 0.00151 Pa (1.13E-005 mm Hg)
Log Koa (Koawin est ): 9.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00199
Octanol/air (Koa) model: 0.000265
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0671
Mackay model : 0.137
Octanol/air (Koa) model: 0.0207
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 185.3067 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 208.1067 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.102 (Junge-Pankow, Mackay avg)
0.0207 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.873E+005 L/kg (MCI method)
Log Koc: 5.458 (MCI method)
Koc : 7.428E+005 L/kg (Kow method)
Log Koc: 5.871 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.519 (BCF = 330.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0947 days (HL = 12.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.337 (BCF = 21.72)
Log BAF Arnot-Gobas method (upper trophic) = 3.643 (BAF = 4397)
log Kow used: 9.06 (estimated)
Volatilization from Water:
Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.61 hours
Half-Life from Model Lake : 181.8 hours (7.577 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 0.0476 0.467 1000
Water 23.5 360 1000
Soil 73.1 720 1000
Sediment 3.39 3.24e+003 0
Persistence Time: 474 hr