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CAS Number: 41370-57-4
SMILES : CC(=C)C1CC(C(CC1(C)C=C)OC(=O)C)C(C)(C)O
CHEM :
MOL FOR: C17 H28 O3
MOL WT : 280.41
------------------------------ 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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00045 (Modified Grain method)
Subcooled liquid VP: 1.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00228 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.705
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.092 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.78E-008 atm-m3/mole (9.91E-003 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: 4.610E-007 atm-m3/mole (4.671E-002 Pa-m3/mole)
VP: 3.38E-006 mm Hg (source: MPBPVP)
WS: 2.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -5.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4204
Biowin2 (Non-Linear Model) : 0.4158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2955 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3653 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4667
Biowin6 (MITI Non-Linear Model): 0.1191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5477
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): 0.00228 Pa (1.71E-005 mm Hg)
Log Koa (Koawin est ): 10.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00132
Octanol/air (Koa) model: 0.00628
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0454
Mackay model : 0.0952
Octanol/air (Koa) model: 0.334
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.8293 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.273 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi):
0.0703 (Junge-Pankow, Mackay avg)
0.334 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 480 L/kg (MCI method)
Log Koc: 2.681 (MCI method)
Koc : 1657 L/kg (Kow method)
Log Koc: 3.219 (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 = 2.974 (BCF = 941.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1230 days (HL = 0.7533 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.483 (BCF = 304.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.484 (BAF = 305.1)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 9.78E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.003E+004 hours (417.8 days)
Half-Life from Model Lake : 1.095E+005 hours (4563 days)
Removal In Wastewater Treatment:
Total removal: 78.02 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.34 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 0.0906 2.26 1000
Water 18.5 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.49 8.1e+003 0
Persistence Time: 1.08e+003 hr