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CAS Number:
SMILES : CC(C)C2CC3C1(C)CCC(OC(=O)(C))C3OC2C1
CHEM :
MOL FOR: C16 H26 O3
MOL WT : 266.38
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000325 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0433 (Modified Grain method)
Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)
: 0.149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.56
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.729 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-007 atm-m3/mole (6.72E-002 Pa-m3/mole)
Group Method: 1.54E-007 atm-m3/mole (1.56E-002 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: 3.499E-006 atm-m3/mole (3.545E-001 Pa-m3/mole)
VP: 0.000325 mm Hg (source: MPBPVP)
WS: 32.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -4.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.806
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2636
Biowin2 (Non-Linear Model) : 0.1362
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5299 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4246
Biowin6 (MITI Non-Linear Model): 0.1044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3505
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): 0.149 Pa (0.00112 mm Hg)
Log Koa (Koawin est ): 7.806
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-005
Octanol/air (Koa) model: 1.57E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000725
Mackay model : 0.0016
Octanol/air (Koa) model: 0.00125
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.3059 E-12 cm3/molecule-sec
Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.280 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00116 (Junge-Pankow, Mackay avg)
0.00125 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1183 L/kg (MCI method)
Log Koc: 3.073 (MCI method)
Koc : 364 L/kg (Kow method)
Log Koc: 2.561 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.807 (BCF = 64.09 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4207 days (HL = 0.3795 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.930 (BCF = 85.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.930 (BAF = 85.04)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 6.64E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1441 hours (60.03 days)
Half-Life from Model Lake : 1.585E+004 hours (660.6 days)
Removal In Wastewater Treatment:
Total removal: 8.37 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.19 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.189 4.56 1000
Water 18 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.19 8.1e+003 0
Persistence Time: 1.07e+003 hr