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CAS Number: 75587-06-3
SMILES : CCCCCCCCCC(=O)OOCC
CHEM : ethyl decaneperoxoate
MOL FOR: C12 H24 O3
MOL WT : 216.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47 (Modified Grain method)
Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)
: 1.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.239
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8345 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.69E-003 atm-m3/mole (5.76E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.976E-004 atm-m3/mole (6.055E+001 Pa-m3/mole)
VP: 0.011 mm Hg (source: MPBPVP)
WS: 5.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -0.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.123
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7530
Biowin2 (Non-Linear Model) : 0.8558
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0195 (weeks )
Biowin4 (Primary Survey Model) : 3.8047 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5141
Biowin6 (MITI Non-Linear Model): 0.5461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5931
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): 1.59 Pa (0.0119 mm Hg)
Log Koa (Koawin est ): 5.123
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-006
Octanol/air (Koa) model: 3.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-005
Mackay model : 0.000151
Octanol/air (Koa) model: 2.61E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2518 E-12 cm3/molecule-sec
Half-Life = 0.951 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00011 (Junge-Pankow, Mackay avg)
2.61E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 638 L/kg (MCI method)
Log Koc: 2.805 (MCI method)
Koc : 1511 L/kg (Kow method)
Log Koc: 3.179 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.402E+002 L/mol-sec
Kb Half-Life at pH 8: 48.089 minutes
Kb Half-Life at pH 7: 8.015 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.257 (BCF = 18.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0311 days (HL = 1.074 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.598 (BCF = 396.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.9)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.00569 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.652 hours
Half-Life from Model Lake : 141.3 hours (5.89 days)
Removal In Wastewater Treatment:
Total removal: 80.93 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 42.37 percent
Total to Air: 38.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.81 22.8 1000
Water 29.1 360 1000
Soil 62.4 720 1000
Sediment 0.699 3.24e+003 0
Persistence Time: 217 hr