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CAS Number:
SMILES : C=C(C)C1CC(O)C2(C)CCC=C(C)C2C1
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)
Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)
: 0.0146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.482
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.819 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-005 atm-m3/mole (2.56E+000 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: 1.193E-006 atm-m3/mole (1.208E-001 Pa-m3/mole)
VP: 3.9E-005 mm Hg (source: MPBPVP)
WS: 9.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -2.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6174
Biowin2 (Non-Linear Model) : 0.3261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5058 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4214
Biowin6 (MITI Non-Linear Model): 0.1504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1864
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): 0.0145 Pa (0.000109 mm Hg)
Log Koa (Koawin est ): 7.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000206
Octanol/air (Koa) model: 1.37E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0074
Mackay model : 0.0162
Octanol/air (Koa) model: 0.0011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.4099 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.800 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0118 (Junge-Pankow, Mackay avg)
0.0011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1461 L/kg (MCI method)
Log Koc: 3.165 (MCI method)
Koc : 1401 L/kg (Kow method)
Log Koc: 3.147 (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 = 2.810 (BCF = 645.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1042 days (HL = 12.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.420 (BCF = 2628)
Log BAF Arnot-Gobas method (upper trophic) = 3.542 (BAF = 3485)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 2.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 36 hours (1.5 days)
Half-Life from Model Lake : 517.2 hours (21.55 days)
Removal In Wastewater Treatment:
Total removal: 68.87 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.88 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0236 0.448 1000
Water 16.5 900 1000
Soil 82.1 1.8e+003 1000
Sediment 1.35 8.1e+003 0
Persistence Time: 1.02e+003 hr