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CAS Number: 13835-51-3
SMILES : O=C(OC3CC2CC1C(CC(OC(=O)C)C1C3(OC2(C)C)C)C)C
CHEM :
MOL FOR: C19 H30 O5
MOL WT : 338.45
------------------------------ 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 353.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00374 (Modified Grain method)
Subcooled liquid VP: 0.000111 mm Hg (25 deg C, Mod-Grain method)
: 0.0148 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.373
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0958 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.10E-009 atm-m3/mole (2.13E-004 Pa-m3/mole)
Group Method: 5.60E-011 atm-m3/mole (5.68E-006 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: 1.691E-006 atm-m3/mole (1.714E-001 Pa-m3/mole)
VP: 2.8E-005 mm Hg (source: MPBPVP)
WS: 7.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -7.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2196
Biowin2 (Non-Linear Model) : 0.3742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2988 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5007 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6657
Biowin6 (MITI Non-Linear Model): 0.1663
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3467
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): 0.0148 Pa (0.000111 mm Hg)
Log Koa (Koawin est ): 10.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000203
Octanol/air (Koa) model: 0.00925
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00727
Mackay model : 0.016
Octanol/air (Koa) model: 0.425
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.8142 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.998 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0116 (Junge-Pankow, Mackay avg)
0.425 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 777.5 L/kg (MCI method)
Log Koc: 2.891 (MCI method)
Koc : 441.4 L/kg (Kow method)
Log Koc: 2.645 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.293E-001 L/mol-sec
Kb Half-Life at pH 8: 62.049 days
Kb Half-Life at pH 7: 1.699 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.980 (BCF = 95.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9860 days (HL = 0.1033 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.590 (BCF = 38.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.590 (BAF = 38.93)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 2.1E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.129E+005 hours (2.137E+004 days)
Half-Life from Model Lake : 5.596E+006 hours (2.331E+005 days)
Removal In Wastewater Treatment:
Total removal: 13.26 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.08 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 0.0149 6 1000
Water 12.4 900 1000
Soil 87 1.8e+003 1000
Sediment 0.533 8.1e+003 0
Persistence Time: 1.74e+003 hr