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CAS Number: 39703-23-6
SMILES : CC1C2CCC(C3C1CCC(C23)(C)C)(C)O
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000123 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0164 (Modified Grain method)
Subcooled liquid VP: 0.000376 mm Hg (25 deg C, Mod-Grain method)
: 0.0501 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.48
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1916 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 2.13E-006 atm-m3/mole (2.16E-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: 1.533E-006 atm-m3/mole (1.553E-001 Pa-m3/mole)
VP: 0.000123 mm Hg (source: MPBPVP)
WS: 23.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2738
Biowin2 (Non-Linear Model) : 0.0267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2200 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3286
Biowin6 (MITI Non-Linear Model): 0.0618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4335
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): 0.0501 Pa (0.000376 mm Hg)
Log Koa (Koawin est ): 7.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.98E-005
Octanol/air (Koa) model: 9.59E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00216
Mackay model : 0.00476
Octanol/air (Koa) model: 0.000767
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.7111 E-12 cm3/molecule-sec
Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.992 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00346 (Junge-Pankow, Mackay avg)
0.000767 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1291 L/kg (MCI method)
Log Koc: 3.111 (MCI method)
Koc : 770.2 L/kg (Kow method)
Log Koc: 2.887 (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 = 2.497 (BCF = 314.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6904 days (HL = 4.902 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.003 (BCF = 1007)
Log BAF Arnot-Gobas method (upper trophic) = 3.012 (BAF = 1029)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 411.4 hours (17.14 days)
Half-Life from Model Lake : 4613 hours (192.2 days)
Removal In Wastewater Treatment:
Total removal: 44.77 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.27 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.392 9.98 1000
Water 17.9 900 1000
Soil 80.4 1.8e+003 1000
Sediment 1.29 8.1e+003 0
Persistence Time: 1.07e+003 hr