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CAS Number: 182127-78-2
SMILES : CC1C(CCC2C1(C3C(C2)(O3)C(=O)C)C)O
CHEM :
MOL FOR: C13 H20 O3
MOL WT : 224.30
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00165 (Modified Grain method)
Subcooled liquid VP: 6.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00838 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1243
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20298 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.56E-012 atm-m3/mole (6.65E-007 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: 2.920E-009 atm-m3/mole (2.959E-004 Pa-m3/mole)
VP: 1.23E-005 mm Hg (source: MPBPVP)
WS: 1.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -9.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0911
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4081 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3147 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5706
Biowin6 (MITI Non-Linear Model): 0.2366
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7897
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): 0.00837 Pa (6.28E-005 mm Hg)
Log Koa (Koawin est ): 11.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000358
Octanol/air (Koa) model: 0.167
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0128
Mackay model : 0.0279
Octanol/air (Koa) model: 0.93
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.5148 E-12 cm3/molecule-sec
Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.701 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0203 (Junge-Pankow, Mackay avg)
0.93 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.21 L/kg (MCI method)
Log Koc: 1.153 (MCI method)
Koc : 73.91 L/kg (Kow method)
Log Koc: 1.869 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.389E-006 L/mol-sec
Ka Half-Life at pH 7: 1.581E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.158 (BCF = 14.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5575 days (HL = 0.277 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.214 (BCF = 16.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.214 (BAF = 16.37)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 6.56E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.337E+008 hours (5.569E+006 days)
Half-Life from Model Lake : 1.458E+009 hours (6.076E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 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 7.53e-005 11.4 1000
Water 32.1 900 1000
Soil 67.8 1.8e+003 1000
Sediment 0.0831 8.1e+003 0
Persistence Time: 1.21e+003 hr