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CAS Number:
SMILES : CC(=O)OC2CC1C(C)(C)CCCC12C
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.93 (Modified Grain method)
Subcooled liquid VP: 0.0331 mm Hg (25 deg C, Mod-Grain method)
: 4.41 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.68
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.265 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)
Group Method: 1.34E-004 atm-m3/mole (1.36E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.147E-004 atm-m3/mole (4.202E+001 Pa-m3/mole)
VP: 0.022 mm Hg (source: MPBPVP)
WS: 14.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -1.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4537
Biowin2 (Non-Linear Model) : 0.6582
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4664 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6709
Biowin6 (MITI Non-Linear Model): 0.6137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3800
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): 4.41 Pa (0.0331 mm Hg)
Log Koa (Koawin est ): 5.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.8E-007
Octanol/air (Koa) model: 1.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.46E-005
Mackay model : 5.44E-005
Octanol/air (Koa) model: 8.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5045 E-12 cm3/molecule-sec
Half-Life = 1.425 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.95E-005 (Junge-Pankow, Mackay avg)
8.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 757.5 L/kg (MCI method)
Log Koc: 2.879 (MCI method)
Koc : 1196 L/kg (Kow method)
Log Koc: 3.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.252E-001 L/mol-sec
Kb Half-Life at pH 8: 64.059 days
Kb Half-Life at pH 7: 1.754 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.310 (BCF = 204.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1643 days (HL = 0.685 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.358 (BCF = 227.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.358 (BAF = 227.9)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.816 hours
Half-Life from Model Lake : 206.9 hours (8.62 days)
Removal In Wastewater Treatment:
Total removal: 34.16 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 29.48 percent
Total to Air: 4.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.67 34.2 1000
Water 14.2 900 1000
Soil 83.6 1.8e+003 1000
Sediment 0.592 8.1e+003 0
Persistence Time: 927 hr