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CAS Number: 4791-70-2
SMILES : O=CC(C(C(C(C12)CC3)C3)C1)C2
CHEM :
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0595 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.94 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 458.3
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.03 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-005 atm-m3/mole (7.55E+000 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-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: 2.806E-005 atm-m3/mole (2.843E+000 Pa-m3/mole)
VP: 0.0595 mm Hg (source: MPBPVP)
WS: 458 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -2.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9540
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8585 (weeks )
Biowin4 (Primary Survey Model) : 3.8074 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7957
Biowin6 (MITI Non-Linear Model): 0.7433
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5558
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): 7.55 Pa (0.0566 mm Hg)
Log Koa (Koawin est ): 5.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-007
Octanol/air (Koa) model: 2.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.44E-005
Mackay model : 3.18E-005
Octanol/air (Koa) model: 2.13E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.4526 E-12 cm3/molecule-sec
Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.427 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.31E-005 (Junge-Pankow, Mackay avg)
2.13E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.4 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 122.9 L/kg (Kow method)
Log Koc: 2.090 (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 = 1.332 (BCF = 21.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2556 days (HL = 1.801 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.538 (BCF = 34.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.538 (BAF = 34.5)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 115.3 hours (4.806 days)
Half-Life from Model Lake : 1366 hours (56.91 days)
Removal In Wastewater Treatment:
Total removal: 3.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.04 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.712 6.85 1000
Water 27.5 360 1000
Soil 71.6 720 1000
Sediment 0.179 3.24e+003 0
Persistence Time: 438 hr