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CAS Num: 008014-68-4
SMILES : O(C(CCC1C2)(C2)C)C1(C)C
CHEM : Oils, niaouli
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.13
Log Kow (Exper. database match) = 2.74
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 174.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 208 (Mean VP of Antoine & Grain methods)
MP (exp database): 1.5 deg C
BP (exp database): 176.4 deg C
VP (exp database): 1.90E+00 mm Hg (2.53E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 332.1
log Kow used: 2.74 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (21 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 551.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-004 atm-m3/mole (2.06E+001 Pa-m3/mole)
Group Method: 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
Exper Database: 1.10E-04 atm-m3/mole (1.11E+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: 9.534E-004 atm-m3/mole (9.660E+001 Pa-m3/mole)
VP: 1.56 mm Hg (source: MPBPVP)
WS: 332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (exp database)
Log Kaw used: -2.347 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0411
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3086 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4825
Biowin6 (MITI Non-Linear Model): 0.4105
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7689
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): 253 Pa (1.9 mm Hg)
Log Koa (Koawin est ): 5.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-008
Octanol/air (Koa) model: 3E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-007
Mackay model : 9.47E-007
Octanol/air (Koa) model: 2.4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.5684 E-12 cm3/molecule-sec
Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.88E-007 (Junge-Pankow, Mackay avg)
2.4E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 221.2 L/kg (MCI method)
Log Koc: 2.345 (MCI method)
Koc : 223.9 L/kg (Kow method)
Log Koc: 2.350 (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 = 1.475 (BCF = 29.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0700 days (HL = 1.175 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.720 (BCF = 52.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.720 (BAF = 52.45)
log Kow used: 2.74 (expkow database)
Volatilization from Water:
Henry LC: 0.00011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.878 hours
Half-Life from Model Lake : 190.1 hours (7.92 days)
Removal In Wastewater Treatment:
Total removal: 9.05 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.76 percent
Total to Air: 5.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 23.1 1000
Water 17.9 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.23 8.1e+003 0
Persistence Time: 802 hr