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CAS Number: 79507-90-7
SMILES : CC(=C)C(C(C=C)C(C)(C)OC(=O)C)O
CHEM :
MOL FOR: C12 H20 O3
MOL WT : 212.29
------------------------------ 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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00155 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.206 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 447.3
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1401.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.38E-008 atm-m3/mole (5.45E-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: 9.679E-007 atm-m3/mole (9.808E-002 Pa-m3/mole)
VP: 0.00155 mm Hg (source: MPBPVP)
WS: 447 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: -5.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7955
Biowin2 (Non-Linear Model) : 0.9698
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8181 (weeks )
Biowin4 (Primary Survey Model) : 3.7464 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5843
Biowin6 (MITI Non-Linear Model): 0.5664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2111
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.207 Pa (0.00155 mm Hg)
Log Koa (Koawin est ): 8.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-005
Octanol/air (Koa) model: 7.91E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000524
Mackay model : 0.00116
Octanol/air (Koa) model: 0.00629
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.6394 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.432 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
0.000842 (Junge-Pankow, Mackay avg)
0.00629 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.74 L/kg (MCI method)
Log Koc: 1.488 (MCI method)
Koc : 105.8 L/kg (Kow method)
Log Koc: 2.024 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.022E-002 L/mol-sec
Kb Half-Life at pH 8: 2.148 years
Kb Half-Life at pH 7: 21.483 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.550 (BCF = 35.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2328 days (HL = 0.05851 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.254 (BCF = 17.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.254 (BAF = 17.94)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 5.38E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.586E+004 hours (660.7 days)
Half-Life from Model Lake : 1.731E+005 hours (7213 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 0.212 2.29 1000
Water 31.5 360 1000
Soil 68.2 720 1000
Sediment 0.098 3.24e+003 0
Persistence Time: 446 hr