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CAS Number: 64644-36-6
SMILES : OCC2CC3C1CCC(C1)C3C2
CHEM :
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00154 (Modified Grain method)
VP (Pa, 25 deg C) : 0.206 (Modified Grain method)
Subcooled liquid VP: 0.0021 mm Hg (25 deg C, Mod-Grain method)
: 0.279 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1382
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 172.77 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.92E-006 atm-m3/mole (3.98E-001 Pa-m3/mole)
Group Method: 4.15E-007 atm-m3/mole (4.21E-002 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: 2.438E-007 atm-m3/mole (2.470E-002 Pa-m3/mole)
VP: 0.00154 mm Hg (source: MPBPVP)
WS: 1.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -3.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8271
Biowin2 (Non-Linear Model) : 0.8539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9917 (weeks )
Biowin4 (Primary Survey Model) : 3.7373 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5889
Biowin6 (MITI Non-Linear Model): 0.4243
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5920
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): 0.28 Pa (0.0021 mm Hg)
Log Koa (Koawin est ): 6.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-005
Octanol/air (Koa) model: 5.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000387
Mackay model : 0.000856
Octanol/air (Koa) model: 4.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5823 E-12 cm3/molecule-sec
Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.740 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000622 (Junge-Pankow, Mackay avg)
4.35E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 222.8 L/kg (MCI method)
Log Koc: 2.348 (MCI method)
Koc : 83.97 L/kg (Kow method)
Log Koc: 1.924 (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 = 1.348 (BCF = 22.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0258 days (HL = 0.9422 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.539 (BCF = 34.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.539 (BAF = 34.56)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 4.15E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1820 hours (75.85 days)
Half-Life from Model Lake : 1.997E+004 hours (832 days)
Removal In Wastewater Treatment:
Total removal: 3.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 15.5 1000
Water 24.9 360 1000
Soil 73.8 720 1000
Sediment 0.257 3.24e+003 0
Persistence Time: 487 hr