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CAS Number: 1073606-36-6
SMILES : CCCCC(CC)C(=O)OC(C)COCc1ccccc1
CHEM :
MOL FOR: C18 H28 O3
MOL WT : 292.42
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00463 (Modified Grain method)
Subcooled liquid VP: 0.000132 mm Hg (25 deg C, Mod-Grain method)
: 0.0176 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6028
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2686 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-006 atm-m3/mole (1.62E-001 Pa-m3/mole)
Group Method: 9.30E-008 atm-m3/mole (9.42E-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: 2.215E-005 atm-m3/mole (2.244E+000 Pa-m3/mole)
VP: 3.47E-005 mm Hg (source: MPBPVP)
WS: 0.603 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -4.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.284
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6717
Biowin2 (Non-Linear Model) : 0.9589
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0048 (weeks )
Biowin4 (Primary Survey Model) : 3.9190 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3198
Biowin6 (MITI Non-Linear Model): 0.2507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2738
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0176 Pa (0.000132 mm Hg)
Log Koa (Koawin est ): 9.284
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00017
Octanol/air (Koa) model: 0.000472
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00612
Mackay model : 0.0135
Octanol/air (Koa) model: 0.0364
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.9036 E-12 cm3/molecule-sec
Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.600 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00979 (Junge-Pankow, Mackay avg)
0.0364 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5394 L/kg (MCI method)
Log Koc: 3.732 (MCI method)
Koc : 3889 L/kg (Kow method)
Log Koc: 3.590 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.232E-003 L/mol-sec
Kb Half-Life at pH 8: 17.828 years
Kb Half-Life at pH 7: 178.276 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.030 (BCF = 1072 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0318 days (HL = 0.09295 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.596 (BCF = 39.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.596 (BAF = 39.45)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 9.3E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.077E+004 hours (448.6 days)
Half-Life from Model Lake : 1.176E+005 hours (4900 days)
Removal In Wastewater Treatment:
Total removal: 80.63 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.94 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 0.524 9.2 1000
Water 20.7 360 1000
Soil 75.4 720 1000
Sediment 3.4 3.24e+003 0
Persistence Time: 560 hr