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CAS Number: 6894-57-1
SMILES : CC1CC(C2C1CC3C(CC2(OC3(C)C)C)O)O
CHEM :
MOL FOR: C15 H26 O3
MOL WT : 254.37
------------------------------ 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) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-005 (Modified Grain method)
Subcooled liquid VP: 2.4E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000321 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 531.9
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3375.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.95E-010 atm-m3/mole (5.01E-005 Pa-m3/mole)
Group Method: 5.35E-014 atm-m3/mole (5.42E-009 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: 1.762E-010 atm-m3/mole (1.785E-005 Pa-m3/mole)
VP: 2.8E-007 mm Hg (source: MPBPVP)
WS: 532 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -7.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2287
Biowin2 (Non-Linear Model) : 0.0053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5241 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4230 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5499
Biowin6 (MITI Non-Linear Model): 0.1083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2657
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): 0.00032 Pa (2.4E-006 mm Hg)
Log Koa (Koawin est ): 9.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00937
Octanol/air (Koa) model: 0.000964
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.253
Mackay model : 0.429
Octanol/air (Koa) model: 0.0716
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0965 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.784 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.341 (Junge-Pankow, Mackay avg)
0.0716 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.56 L/kg (MCI method)
Log Koc: 1.390 (MCI method)
Koc : 11.55 L/kg (Kow method)
Log Koc: 1.063 (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 = 0.922 (BCF = 8.347 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3557 days (HL = 0.4408 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.936 (BCF = 8.627)
Log BAF Arnot-Gobas method (upper trophic) = 0.936 (BAF = 8.627)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 4.95E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.886E+006 hours (7.86E+004 days)
Half-Life from Model Lake : 2.058E+007 hours (8.575E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00693 5.57 1000
Water 27.5 900 1000
Soil 72.4 1.8e+003 1000
Sediment 0.0846 8.1e+003 0
Persistence Time: 1.29e+003 hr