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CAS Number: 86778-06-5
SMILES : CC1=CC(CC(=C)C(=O)CC(CC1)C(C)(C)O)OC(=O)C
CHEM :
MOL FOR: C17 H26 O4
MOL WT : 294.39
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.66E-006 (Modified Grain method)
Subcooled liquid VP: 5.12E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.83E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.11
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 154.87 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-011 atm-m3/mole (2.81E-006 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: 3.152E-010 atm-m3/mole (3.194E-005 Pa-m3/mole)
VP: 4.24E-008 mm Hg (source: MPBPVP)
WS: 52.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -8.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.356
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6045
Biowin2 (Non-Linear Model) : 0.6752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4542 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4763 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4894
Biowin6 (MITI Non-Linear Model): 0.1909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6582
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): 6.83E-005 Pa (5.12E-007 mm Hg)
Log Koa (Koawin est ): 12.356
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0439
Octanol/air (Koa) model: 0.557
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.613
Mackay model : 0.779
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.2655 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.720 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
0.696 (Junge-Pankow, Mackay avg)
0.978 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.75 L/kg (MCI method)
Log Koc: 1.856 (MCI method)
Koc : 338.7 L/kg (Kow method)
Log Koc: 2.530 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.020E-002 L/mol-sec
Kb Half-Life at pH 8: 88.937 days
Kb Half-Life at pH 7: 2.435 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.919 (BCF = 82.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7948 days (HL = 0.1604 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.733 (BCF = 54.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.733 (BAF = 54.13)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.627E+007 hours (1.511E+006 days)
Half-Life from Model Lake : 3.956E+008 hours (1.648E+007 days)
Removal In Wastewater Treatment:
Total removal: 11.14 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 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 0.000672 0.435 1000
Water 19.3 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.103 8.1e+003 0
Persistence Time: 1.51e+003 hr