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CAS Num: 004179-38-8
SMILES : o1c(CCCCCCCC)ccc1
CHEM :
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 234.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.062 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.26 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.488
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7539 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-002 atm-m3/mole (4.37E+003 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: 9.884E-003 atm-m3/mole (1.002E+003 Pa-m3/mole)
VP: 0.062 mm Hg (source: MPBPVP)
WS: 1.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: 0.246 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.104
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8248
Biowin2 (Non-Linear Model) : 0.9463
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0242 (weeks )
Biowin4 (Primary Survey Model) : 3.7882 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4416
Biowin6 (MITI Non-Linear Model): 0.5382
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1866
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): 7.84 Pa (0.0588 mm Hg)
Log Koa (Koawin est ): 5.104
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-007
Octanol/air (Koa) model: 3.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.38E-005
Mackay model : 3.06E-005
Octanol/air (Koa) model: 2.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.1665 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.165 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.22E-005 (Junge-Pankow, Mackay avg)
2.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8969 L/kg (MCI method)
Log Koc: 3.953 (MCI method)
Koc : 4.394E+004 L/kg (Kow method)
Log Koc: 4.643 (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 v3.00):
Log BCF from regression-based method = 1.821 (BCF = 66.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3521 days (HL = 2.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.934 (BCF = 859.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.958 (BAF = 908.5)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 0.0431 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.388 hours
Half-Life from Model Lake : 127.7 hours (5.322 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.45 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 61.84 percent
Total to Air: 34.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.772 2.33 1000
Water 23 360 1000
Soil 70.1 720 1000
Sediment 6.12 3.24e+003 0
Persistence Time: 268 hr