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CAS Number: 1564-98-3
SMILES : O(C1CCC(CCO)C)C1(C)C
CHEM : Oxiranepentanol, .gamma.,3,3-trimethyl-
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) = 2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00534 (Modified Grain method)
VP (Pa, 25 deg C) : 0.713 (Modified Grain method)
Subcooled liquid VP: 0.00625 mm Hg (25 deg C, Mod-Grain method)
: 0.833 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2773
log Kow used: 2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4120.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-008 atm-m3/mole (4.30E-003 Pa-m3/mole)
Group Method: 2.03E-008 atm-m3/mole (2.06E-003 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: 4.365E-007 atm-m3/mole (4.423E-002 Pa-m3/mole)
VP: 0.00534 mm Hg (source: MPBPVP)
WS: 2.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (KowWin est)
Log Kaw used: -5.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2930
Biowin2 (Non-Linear Model) : 0.0301
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7577 (weeks )
Biowin4 (Primary Survey Model) : 3.5655 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5905
Biowin6 (MITI Non-Linear Model): 0.5976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1162
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.833 Pa (0.00625 mm Hg)
Log Koa (Koawin est ): 7.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.6E-006
Octanol/air (Koa) model: 2.05E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00013
Mackay model : 0.000288
Octanol/air (Koa) model: 0.00163
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4732 E-12 cm3/molecule-sec
Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.526 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000209 (Junge-Pankow, Mackay avg)
0.00163 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.35 L/kg (MCI method)
Log Koc: 1.309 (MCI method)
Koc : 41.48 L/kg (Kow method)
Log Koc: 1.618 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.197E+000 L/mol-sec
Ka Half-Life at pH 7: 67.037 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.092 (BCF = 12.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0446 days (HL = 0.09024 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.005 (BAF = 10.12)
log Kow used: 2.16 (estimated)
Volatilization from Water:
Henry LC: 4.24E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.813E+004 hours (755.2 days)
Half-Life from Model Lake : 1.978E+005 hours (8243 days)
Removal In Wastewater Treatment:
Total removal: 2.42 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 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 0.581 19.1 1000
Water 29.4 360 1000
Soil 70 720 1000
Sediment 0.0788 3.24e+003 0
Persistence Time: 555 hr