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CAS Number: 18680-27-8
SMILES : C(C(CC1O)C2(C)C)C2C1(O)C
CHEM : 2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000557 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0743 (Modified Grain method)
Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)
: 0.149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2085
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20751 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-007 atm-m3/mole (2.48E-002 Pa-m3/mole)
Group Method: 3.62E-011 atm-m3/mole (3.67E-006 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: 5.984E-008 atm-m3/mole (6.064E-003 Pa-m3/mole)
VP: 0.000557 mm Hg (source: MPBPVP)
WS: 2.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -4.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4574
Biowin2 (Non-Linear Model) : 0.1496
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5587 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4247 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5800
Biowin6 (MITI Non-Linear Model): 0.3907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0600
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): 0.149 Pa (0.00112 mm Hg)
Log Koa (Koawin est ): 6.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-005
Octanol/air (Koa) model: 1.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000725
Mackay model : 0.0016
Octanol/air (Koa) model: 0.000103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.8102 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00116 (Junge-Pankow, Mackay avg)
0.000103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 11.31 L/kg (Kow method)
Log Koc: 1.054 (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 = 0.802 (BCF = 6.333 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4903 days (HL = 0.3234 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.772 (BCF = 5.91)
Log BAF Arnot-Gobas method (upper trophic) = 0.772 (BAF = 5.91)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 2.45E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3119 hours (130 days)
Half-Life from Model Lake : 3.414E+004 hours (1422 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.422 6.61 1000
Water 42.6 900 1000
Soil 56.9 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 686 hr