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CAS Num: 000513-23-5
SMILES : C(C1C(C)C2O)C1(C2)C(C)C
CHEM : BICYCLO[3.1.0]HEXAN-3-OL, 4-METHYL-1-(1-METHYLETHYL)-
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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 206.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0427 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.7 (Mean VP of Antoine & Grain methods)
BP (exp database): 209 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 472.7
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 526.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 3.54E-006 atm-m3/mole (3.58E-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: 1.833E-005 atm-m3/mole (1.858E+000 Pa-m3/mole)
VP: 0.0427 mm Hg (source: MPBPVP)
WS: 473 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -3.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.722
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) : 0.5093
Biowin6 (MITI Non-Linear Model): 0.3820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1084
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): 5.15 Pa (0.0386 mm Hg)
Log Koa (Koawin est ): 6.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.83E-007
Octanol/air (Koa) model: 1.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-005
Mackay model : 4.66E-005
Octanol/air (Koa) model: 0.000104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4597 E-12 cm3/molecule-sec
Half-Life = 0.858 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.301 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.38E-005 (Junge-Pankow, Mackay avg)
0.000104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.83 L/kg (MCI method)
Log Koc: 1.929 (MCI method)
Koc : 182.6 L/kg (Kow method)
Log Koc: 2.262 (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 = 1.750 (BCF = 56.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0999 days (HL = 1.259 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.073 (BCF = 118.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.073 (BAF = 118.3)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 206.7 hours (8.612 days)
Half-Life from Model Lake : 2359 hours (98.28 days)
Removal In Wastewater Treatment:
Total removal: 7.48 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.16 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 20.6 1000
Water 28.3 360 1000
Soil 69.8 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 442 hr