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CAS Number: 142449-72-7
SMILES : CCCCCCCC1C(O1)CC#CC#CC(CC)OC(=O)C
CHEM :
MOL FOR: C19 H28 O3
MOL WT : 304.43
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000317 (Modified Grain method)
Subcooled liquid VP: 3.91E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00521 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1439
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29118 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.64E-007 atm-m3/mole (5.72E-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: 6.625E-006 atm-m3/mole (6.713E-001 Pa-m3/mole)
VP: 2.38E-006 mm Hg (source: MPBPVP)
WS: 0.144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: -4.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5379
Biowin2 (Non-Linear Model) : 0.7649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9563 (weeks )
Biowin4 (Primary Survey Model) : 3.8968 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5224
Biowin6 (MITI Non-Linear Model): 0.3125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3152
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): 0.00521 Pa (3.91E-005 mm Hg)
Log Koa (Koawin est ): 10.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000575
Octanol/air (Koa) model: 0.00585
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0204
Mackay model : 0.044
Octanol/air (Koa) model: 0.319
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.6225 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.499 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0322 (Junge-Pankow, Mackay avg)
0.319 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9831 L/kg (MCI method)
Log Koc: 3.993 (MCI method)
Koc : 8788 L/kg (Kow method)
Log Koc: 3.944 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 2.154E-003 L/mol-sec
Ka Half-Life at pH 7: 101.968 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.082 (BCF = 120.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5393 days (HL = 0.2888 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.044 (BCF = 110.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.045 (BAF = 111)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 5.64E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1813 hours (75.54 days)
Half-Life from Model Lake : 1.992E+004 hours (830.2 days)
Removal In Wastewater Treatment:
Total removal: 90.65 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.89 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 0.272 3 1000
Water 22.5 360 1000
Soil 70.8 720 1000
Sediment 6.42 3.24e+003 0
Persistence Time: 498 hr