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CAS Number: 93980-67-7
SMILES : OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCCCCCCCC
CHEM :
MOL FOR: C28 H54 O3
MOL WT : 438.74
------------------------------ 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) = 10.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.87E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-009 (Modified Grain method)
Subcooled liquid VP: 3.85E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.13E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.805e-006
log Kow used: 10.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.258e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-006 atm-m3/mole (6.81E-001 Pa-m3/mole)
Group Method: 3.15E-006 atm-m3/mole (3.19E-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: 1.620E-006 atm-m3/mole (1.641E-001 Pa-m3/mole)
VP: 7.87E-012 mm Hg (source: MPBPVP)
WS: 2.8E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.90 (KowWin est)
Log Kaw used: -3.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0884
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1265 (weeks )
Biowin4 (Primary Survey Model) : 4.1113 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9614
Biowin6 (MITI Non-Linear Model): 0.9402
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6050
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): 5.13E-008 Pa (3.85E-010 mm Hg)
Log Koa (Koawin est ): 14.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 58.4
Octanol/air (Koa) model: 71
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.5454 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.1454 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.329 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.122E+005 L/kg (MCI method)
Log Koc: 5.910 (MCI method)
Koc : 3E+006 L/kg (Kow method)
Log Koc: 6.477 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.618 (BCF = 41.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9620 days (HL = 9.162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.049 (BCF = 1.119)
Log BAF Arnot-Gobas method (upper trophic) = 1.491 (BAF = 30.96)
log Kow used: 10.90 (estimated)
Volatilization from Water:
Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 391.5 hours (16.31 days)
Half-Life from Model Lake : 4446 hours (185.3 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.111 1.18 1000
Water 24 360 1000
Soil 75.7 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 477 hr