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CAS Number: 39668-86-5
SMILES : C1(C(C)C)C(C(=O)O)CC(C)CC1
CHEM :
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00189 (Modified Grain method)
VP (Pa, 25 deg C) : 0.251 (Modified Grain method)
Subcooled liquid VP: 0.00481 mm Hg (25 deg C, Mod-Grain method)
: 0.642 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.04
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 421.77 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-006 atm-m3/mole (3.13E-001 Pa-m3/mole)
Group Method: 2.03E-006 atm-m3/mole (2.06E-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: 1.117E-005 atm-m3/mole (1.131E+000 Pa-m3/mole)
VP: 0.00189 mm Hg (source: MPBPVP)
WS: 41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -3.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7325
Biowin2 (Non-Linear Model) : 0.7379
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1565 (weeks )
Biowin4 (Primary Survey Model) : 3.9674 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3921
Biowin6 (MITI Non-Linear Model): 0.2010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3766
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): 0.641 Pa (0.00481 mm Hg)
Log Koa (Koawin est ): 7.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.68E-006
Octanol/air (Koa) model: 2.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000169
Mackay model : 0.000374
Octanol/air (Koa) model: 0.00195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3936 E-12 cm3/molecule-sec
Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.829 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000272 (Junge-Pankow, Mackay avg)
0.00195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 129.7 L/kg (MCI method)
Log Koc: 2.113 (MCI method)
Koc : 265.2 L/kg (Kow method)
Log Koc: 2.424 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5015 days (HL = 3.173 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.819 (BCF = 659.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.822 (BAF = 663.3)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 392.9 hours (16.37 days)
Half-Life from Model Lake : 4400 hours (183.3 days)
Removal In Wastewater Treatment:
Total removal: 34.89 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.46 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 15.7 1000
Water 27 360 1000
Soil 71.4 720 1000
Sediment 0.188 3.24e+003 0
Persistence Time: 453 hr