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CAS Number: 3553-34-2
SMILES : CCCCC1C2CCCCC2C(=O)O1
CHEM :
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000904 (Modified Grain method)
VP (Pa, 25 deg C) : 0.121 (Modified Grain method)
Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)
: 0.144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 138.8
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.908 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+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: 1.682E-006 atm-m3/mole (1.704E-001 Pa-m3/mole)
VP: 0.000904 mm Hg (source: MPBPVP)
WS: 139 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.698
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9367
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2039 (weeks )
Biowin4 (Primary Survey Model) : 4.0626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7368
Biowin6 (MITI Non-Linear Model): 0.7633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3269
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): 0.144 Pa (0.00108 mm Hg)
Log Koa (Koawin est ): 4.698
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-005
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000752
Mackay model : 0.00166
Octanol/air (Koa) model: 9.8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6926 E-12 cm3/molecule-sec
Half-Life = 0.682 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.179 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00121 (Junge-Pankow, Mackay avg)
9.8E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 309.9 L/kg (Kow method)
Log Koc: 2.491 (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 = 1.612 (BCF = 40.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4727 days (HL = 0.3368 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.745 (BCF = 55.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.745 (BAF = 55.55)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.472 hours
Half-Life from Model Lake : 220.8 hours (9.2 days)
Removal In Wastewater Treatment:
Total removal: 9.92 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 percent
Total to Air: 4.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.78 16.4 1000
Water 21.3 360 1000
Soil 76.3 720 1000
Sediment 0.573 3.24e+003 0
Persistence Time: 436 hr