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CAS Number:
SMILES : CC(C)(CC=CCC(C)(C)O)O
CHEM :
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0017 (Modified Grain method)
VP (Pa, 25 deg C) : 0.226 (Modified Grain method)
Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
: 0.314 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 661.8
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27853 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-006 atm-m3/mole (1.12E-001 Pa-m3/mole)
Group Method: 2.68E-010 atm-m3/mole (2.72E-005 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: 5.823E-007 atm-m3/mole (5.900E-002 Pa-m3/mole)
VP: 0.0017 mm Hg (source: MPBPVP)
WS: 662 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -4.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2977
Biowin2 (Non-Linear Model) : 0.0530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4477
Biowin6 (MITI Non-Linear Model): 0.3417
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2457
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): 0.313 Pa (0.00235 mm Hg)
Log Koa (Koawin est ): 6.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000346
Mackay model : 0.000765
Octanol/air (Koa) model: 8.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.8456 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.4456 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.949 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000556 (Junge-Pankow, Mackay avg)
8.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 23.38 L/kg (Kow method)
Log Koc: 1.369 (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 = 1.179 (BCF = 15.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6448 days (HL = 0.2266 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.222 (BCF = 16.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.222 (BAF = 16.68)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 1.11E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 693.6 hours (28.9 days)
Half-Life from Model Lake : 7677 hours (319.9 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.52 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 0.113 1.37 1000
Water 44 900 1000
Soil 55.8 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 636 hr