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CAS Number: 80758-68-5
SMILES : CC(C)COC(=O)C(=C)C(C)O
CHEM :
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.85 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7911
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18237 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-008 atm-m3/mole (1.67E-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: 3.953E-007 atm-m3/mole (4.006E-002 Pa-m3/mole)
VP: 0.0138 mm Hg (source: MPBPVP)
WS: 7.91E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -6.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9985
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1188 (weeks )
Biowin4 (Primary Survey Model) : 3.9577 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6663
Biowin6 (MITI Non-Linear Model): 0.7940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4492
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): 1.71 Pa (0.0128 mm Hg)
Log Koa (Koawin est ): 7.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-006
Octanol/air (Koa) model: 1.55E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-005
Mackay model : 0.000141
Octanol/air (Koa) model: 0.00124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6462 E-12 cm3/molecule-sec
Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.329 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):
0.000102 (Junge-Pankow, Mackay avg)
0.00124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 22.37 L/kg (Kow method)
Log Koc: 1.350 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.752E-003 L/mol-sec
Kb Half-Life at pH 8: 12.537 years
Kb Half-Life at pH 7: 125.369 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.741 (BCF = 5.508 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7258 days (HL = 0.0188 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.462)
Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.462)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.657E+004 hours (1940 days)
Half-Life from Model Lake : 5.081E+005 hours (2.117E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.24 6.38 1000
Water 33.4 360 1000
Soil 66.3 720 1000
Sediment 0.0752 3.24e+003 0
Persistence Time: 526 hr