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CAS Number: 15358-91-6
SMILES : CC2(C)C1CC2C(CC1)CO
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 2.89
Log Kow (Exper. database match) = 3.41
Exper. Ref: BIOBYTE STARLIST (2009)
Log Kow (Exper. database match) = 3.41
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0128 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71 (Modified Grain method)
BP (exp database): 118 @ 15 mm Hg deg C
Subcooled liquid VP: 0.0137 mm Hg (25 deg C, Mod-Grain method)
: 1.82 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 287.8
log Kow used: 3.41 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 505.49 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.70E-006 atm-m3/mole (6.79E-001 Pa-m3/mole)
Group Method: 2.13E-006 atm-m3/mole (2.16E-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: 9.027E-006 atm-m3/mole (9.146E-001 Pa-m3/mole)
VP: 0.0128 mm Hg (source: MPBPVP)
WS: 288 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (exp database)
Log Kaw used: -3.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.972
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6489
Biowin2 (Non-Linear Model) : 0.5530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8061 (weeks )
Biowin4 (Primary Survey Model) : 3.6012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6287
Biowin6 (MITI Non-Linear Model): 0.5659
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2598
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): 1.83 Pa (0.0137 mm Hg)
Log Koa (Koawin est ): 6.972
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E-006
Octanol/air (Koa) model: 2.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.93E-005
Mackay model : 0.000131
Octanol/air (Koa) model: 0.000184
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3489 E-12 cm3/molecule-sec
Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.615 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.53E-005 (Junge-Pankow, Mackay avg)
0.000184 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.6 L/kg (MCI method)
Log Koc: 1.971 (MCI method)
Koc : 251.1 L/kg (Kow method)
Log Koc: 2.400 (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 = 1.917 (BCF = 82.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2441 days (HL = 1.754 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.298 (BCF = 198.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.298 (BAF = 198.8)
log Kow used: 3.41 (expkow database)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 342.7 hours (14.28 days)
Half-Life from Model Lake : 3842 hours (160.1 days)
Removal In Wastewater Treatment:
Total removal: 11.24 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.6 19.2 1000
Water 27.9 360 1000
Soil 70.3 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 448 hr