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CAS Number: 61630-32-8
SMILES : O=C(OC4=C3CCC2C(CCC1(C(=O)CCC12)C)C3(C)CCC4(=O))C
CHEM :
MOL FOR: C21 H28 O4
MOL WT : 344.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.59E-006 (Modified Grain method)
Subcooled liquid VP: 1.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.42
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 103.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-009 atm-m3/mole (4.99E-004 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: 4.993E-010 atm-m3/mole (5.059E-005 Pa-m3/mole)
VP: 2.69E-008 mm Hg (source: MPBPVP)
WS: 24.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -6.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4035
Biowin2 (Non-Linear Model) : 0.1038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1090 (months )
Biowin4 (Primary Survey Model) : 3.2284 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5982
Biowin6 (MITI Non-Linear Model): 0.2799
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5248
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): 0.000156 Pa (1.17E-006 mm Hg)
Log Koa (Koawin est ): 9.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0192
Octanol/air (Koa) model: 0.000863
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.41
Mackay model : 0.606
Octanol/air (Koa) model: 0.0646
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.5020 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.976 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.508 (Junge-Pankow, Mackay avg)
0.0646 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1516 L/kg (MCI method)
Log Koc: 3.181 (MCI method)
Koc : 671.6 L/kg (Kow method)
Log Koc: 2.827 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec
Kb Half-Life at pH 8: 51.178 days
Kb Half-Life at pH 7: 1.401 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.550 (BCF = 35.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8546 days (HL = 0.1398 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.505 (BCF = 31.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.505 (BAF = 31.99)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 4.93E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.204E+005 hours (9184 days)
Half-Life from Model Lake : 2.405E+006 hours (1.002E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 0.0237 1.81 1000
Water 11.5 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 1.17 1.3e+004 0
Persistence Time: 2.11e+003 hr