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CAS Number: 53823-06-6
SMILES : CC1CCCC2(C13CC3(CC2)C(C)(C)O)C
CHEM : 2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa
[i]inden-1a-yl]propan-2-ol
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000266 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0354 (Modified Grain method)
Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.4
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.289 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)
Group Method: 1.47E-006 atm-m3/mole (1.49E-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: 7.484E-006 atm-m3/mole (7.583E-001 Pa-m3/mole)
VP: 0.000266 mm Hg (source: MPBPVP)
WS: 10.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0940
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8593 (months )
Biowin4 (Primary Survey Model) : 2.9131 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4535
Biowin6 (MITI Non-Linear Model): 0.2828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4998
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): 0.107 Pa (0.000801 mm Hg)
Log Koa (Koawin est ): 8.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-005
Octanol/air (Koa) model: 2.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00224
Octanol/air (Koa) model: 0.00197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.5193 E-12 cm3/molecule-sec
Half-Life = 1.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.202 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00163 (Junge-Pankow, Mackay avg)
0.00197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1211 L/kg (MCI method)
Log Koc: 3.083 (MCI method)
Koc : 1298 L/kg (Kow method)
Log Koc: 3.113 (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 = 2.771 (BCF = 589.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3628 days (HL = 2.306 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.906 (BCF = 804.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.911 (BAF = 815.6)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 1.47E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 595.5 hours (24.81 days)
Half-Life from Model Lake : 6621 hours (275.9 days)
Removal In Wastewater Treatment:
Total removal: 66.00 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 65.38 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.507 24.4 1000
Water 14.2 1.44e+003 1000
Soil 84.2 2.88e+003 1000
Sediment 1.13 1.3e+004 0
Persistence Time: 1.64e+003 hr