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CAS Number: 122760-84-3
SMILES : CC1C2CC3CC1C(C(C2)C3=C)O
CHEM : 4-methyl-8-methylideneadamantan-2-ol
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00105 (Modified Grain method)
VP (Pa, 25 deg C) : 0.14 (Modified Grain method)
Subcooled liquid VP: 0.00181 mm Hg (25 deg C, Mod-Grain method)
: 0.241 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 318.6
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59.315 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.58E-006 atm-m3/mole (4.64E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.731E-007 atm-m3/mole (7.833E-002 Pa-m3/mole)
VP: 0.00105 mm Hg (source: MPBPVP)
WS: 319 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -3.728 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8214
Biowin2 (Non-Linear Model) : 0.8313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9652 (weeks )
Biowin4 (Primary Survey Model) : 3.7200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4895
Biowin6 (MITI Non-Linear Model): 0.1669
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6189
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): 0.241 Pa (0.00181 mm Hg)
Log Koa (Koawin est ): 6.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-005
Octanol/air (Koa) model: 2.23E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000449
Mackay model : 0.000993
Octanol/air (Koa) model: 0.000178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.2443 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.561 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000721 (Junge-Pankow, Mackay avg)
0.000178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 319.4 L/kg (MCI method)
Log Koc: 2.504 (MCI method)
Koc : 199.6 L/kg (Kow method)
Log Koc: 2.300 (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 = 1.796 (BCF = 62.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3909 days (HL = 2.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.185 (BAF = 153)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 4.58E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 172 hours (7.169 days)
Half-Life from Model Lake : 1989 hours (82.87 days)
Removal In Wastewater Treatment:
Total removal: 8.43 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.04 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.287 2.75 1000
Water 25.6 360 1000
Soil 73.7 720 1000
Sediment 0.351 3.24e+003 0
Persistence Time: 452 hr