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CAS Number: 72934-07-7
SMILES : CC(C)=CCCC(C)CCOC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C22 H42 O2
MOL WT : 338.58
------------------------------ 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) = 9.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 377.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.59E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00114 (Modified Grain method)
Subcooled liquid VP: 2.96E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00394 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.915e-005
log Kow used: 9.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00019658 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-002 atm-m3/mole (4.02E+003 Pa-m3/mole)
Group Method: 2.18E-002 atm-m3/mole (2.21E+003 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: 6.470E-002 atm-m3/mole (6.555E+003 Pa-m3/mole)
VP: 8.59E-006 mm Hg (source: MPBPVP)
WS: 5.92E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.47 (KowWin est)
Log Kaw used: 0.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.261
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8690
Biowin2 (Non-Linear Model) : 0.9841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8895 (weeks )
Biowin4 (Primary Survey Model) : 3.8573 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6976
Biowin6 (MITI Non-Linear Model): 0.7715
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4964
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): 0.00395 Pa (2.96E-005 mm Hg)
Log Koa (Koawin est ): 9.261
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00076
Octanol/air (Koa) model: 0.000448
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0267
Mackay model : 0.0573
Octanol/air (Koa) model: 0.0346
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.0640 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.177 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):
0.042 (Junge-Pankow, Mackay avg)
0.0346 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.128E+005 L/kg (MCI method)
Log Koc: 5.328 (MCI method)
Koc : 1.252E+006 L/kg (Kow method)
Log Koc: 6.098 (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 = 2.316 (BCF = 207.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0060 days (HL = 10.14 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.877 (BCF = 7.528)
Log BAF Arnot-Gobas method (upper trophic) = 3.013 (BAF = 1030)
log Kow used: 9.47 (estimated)
Volatilization from Water:
Henry LC: 0.0218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.927 hours
Half-Life from Model Lake : 175.3 hours (7.305 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0536 0.503 1000
Water 24.6 360 1000
Soil 74.3 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 458 hr