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CAS Num: 006290-03-5
SMILES : OC(C)CCO
CHEM :
MOL FOR: C4 H10 O2
MOL WT : 90.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0321 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.27 (Mean VP of Antoine & Grain methods)
MP (exp database): <-50 deg C
BP (exp database): 207.5 deg C
VP (exp database): 2.01E-02 mm Hg (2.68E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.204e+005
log Kow used: -0.29 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-007 atm-m3/mole (2.33E-002 Pa-m3/mole)
Group Method: 1.86E-010 atm-m3/mole (1.88E-005 Pa-m3/mole)
Exper Database: 2.38E-09 atm-m3/mole (2.41E-004 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: 1.727E-008 atm-m3/mole (1.750E-003 Pa-m3/mole)
VP: 0.0321 mm Hg (source: MPBPVP)
WS: 2.2E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.29 (KowWin est)
Log Kaw used: -7.012 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.722
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0221
Biowin2 (Non-Linear Model) : 0.9814
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3200 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9766 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8149
Biowin6 (MITI Non-Linear Model): 0.9377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9082
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): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 6.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 1.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 0.000104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2329 E-12 cm3/molecule-sec
Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-005 (Junge-Pankow, Mackay avg)
0.000104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.8746 L/kg (Kow method)
Log Koc: -0.058 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8784 days (HL = 0.01323 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9119)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9119)
log Kow used: -0.29 (estimated)
Volatilization from Water:
Henry LC: 2.38E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.335E+005 hours (9731 days)
Half-Life from Model Lake : 2.548E+006 hours (1.062E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0807 18 1000
Water 33.7 208 1000
Soil 66.1 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 384 hr