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CAS Number: 131479-19-1
SMILES : CC(CC=C(C)C)C(C)CO
CHEM :
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0264 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.52 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 244.8
log Kow used: 3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 792.44 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E-005 atm-m3/mole (5.75E+000 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+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: 2.217E-005 atm-m3/mole (2.247E+000 Pa-m3/mole)
VP: 0.0264 mm Hg (source: MPBPVP)
WS: 245 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (KowWin est)
Log Kaw used: -2.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8319
Biowin2 (Non-Linear Model) : 0.8707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7517 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4137
Biowin6 (MITI Non-Linear Model): 0.4462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2973
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): 3.21 Pa (0.0241 mm Hg)
Log Koa (Koawin est ): 6.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-007
Octanol/air (Koa) model: 3.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.37E-005
Mackay model : 7.47E-005
Octanol/air (Koa) model: 2.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6863 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.301 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.42E-005 (Junge-Pankow, Mackay avg)
2.55E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.58 L/kg (MCI method)
Log Koc: 1.927 (MCI method)
Koc : 274.5 L/kg (Kow method)
Log Koc: 2.439 (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 = 1.964 (BCF = 92.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1841 days (HL = 0.6545 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.170 (BCF = 147.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.170 (BAF = 147.8)
log Kow used: 3.48 (estimated)
Volatilization from Water:
Henry LC: 5.68E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.16 hours
Half-Life from Model Lake : 259.3 hours (10.8 days)
Removal In Wastewater Treatment:
Total removal: 15.01 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.23 percent
Total to Air: 2.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0791 0.513 1000
Water 27.6 360 1000
Soil 72.2 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 388 hr