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CAS Number: 5584-70-3
SMILES : CC1(C(O1)C(=O)OC)C
CHEM :
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.37 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 849 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7226
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3941e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-006 atm-m3/mole (3.62E-001 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: 1.510E-004 atm-m3/mole (1.530E+001 Pa-m3/mole)
VP: 6.37 mm Hg (source: MPBPVP)
WS: 7.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (KowWin est)
Log Kaw used: -3.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.126
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3285
Biowin2 (Non-Linear Model) : 0.5219
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8310 (weeks )
Biowin4 (Primary Survey Model) : 3.7257 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7515
Biowin6 (MITI Non-Linear Model): 0.8077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2172
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): 781 Pa (5.86 mm Hg)
Log Koa (Koawin est ): 5.126
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.84E-009
Octanol/air (Koa) model: 3.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.39E-007
Mackay model : 3.07E-007
Octanol/air (Koa) model: 2.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4264 E-12 cm3/molecule-sec
Half-Life = 7.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 89.983 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.23E-007 (Junge-Pankow, Mackay avg)
2.62E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.6 L/kg (MCI method)
Log Koc: 0.556 (MCI method)
Koc : 30.37 L/kg (Kow method)
Log Koc: 1.482 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec
Kb Half-Life at pH 8: 638.399 years
Kb Half-Life at pH 7: 6383.988 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 5.042E-005 L/mol-sec
Ka Half-Life at pH 7: 4356.241 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.520 (BCF = 3.311 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8077 days (HL = 0.01557 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.207 (BCF = 1.612)
Log BAF Arnot-Gobas method (upper trophic) = 0.207 (BAF = 1.612)
log Kow used: 1.29 (estimated)
Volatilization from Water:
Henry LC: 3.57E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 188.3 hours (7.844 days)
Half-Life from Model Lake : 2149 hours (89.56 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.42 180 1000
Water 41.9 360 1000
Soil 51.6 720 1000
Sediment 0.083 3.24e+003 0
Persistence Time: 383 hr