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CAS Number: 68926-75-0
SMILES : O(C1(C(C(C2C3)C2(C)C)(C(CC4)C)C)C3)C14
CHEM : Cyclopropa[5,6]naphth[1,8a-b]oxirene, decahydro-1,7,7,7b-tetramethyl-
, [1R-(1a,3a ,4aR*,6aa,7aa,7ba)]-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42 (Modified Grain method)
Subcooled liquid VP: 0.0392 mm Hg (25 deg C, Mod-Grain method)
: 5.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.384
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5845 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.15E+001 Pa-m3/mole)
Group Method: 3.15E-005 atm-m3/mole (3.19E+000 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: 1.559E-003 atm-m3/mole (1.580E+002 Pa-m3/mole)
VP: 0.0182 mm Hg (source: MPBPVP)
WS: 3.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2565
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0672 (months )
Biowin4 (Primary Survey Model) : 3.0598 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3912
Biowin6 (MITI Non-Linear Model): 0.0962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0644
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): 5.23 Pa (0.0392 mm Hg)
Log Koa (Koawin est ): 6.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-007
Octanol/air (Koa) model: 7.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-005
Mackay model : 4.59E-005
Octanol/air (Koa) model: 5.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.1151 E-12 cm3/molecule-sec
Half-Life = 1.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.33E-005 (Junge-Pankow, Mackay avg)
5.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4063 L/kg (MCI method)
Log Koc: 3.609 (MCI method)
Koc : 2683 L/kg (Kow method)
Log Koc: 3.429 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.149E-002 L/mol-sec
Ka Half-Life at pH 7: 10.220 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.762 (BCF = 577.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6995 days (HL = 5.006 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.157 (BCF = 1437)
Log BAF Arnot-Gobas method (upper trophic) = 3.181 (BAF = 1517)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.635 hours
Half-Life from Model Lake : 164.1 hours (6.838 days)
Removal In Wastewater Treatment:
Total removal: 68.40 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 62.71 percent
Total to Air: 5.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.05 28.2 1000
Water 7.72 1.44e+003 1000
Soil 88.9 2.88e+003 1000
Sediment 2.29 1.3e+004 0
Persistence Time: 1.44e+003 hr